(1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone

C72H104N14O20 — CID 100952070

IUPAC(1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)[C@H](C(C)C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@]3(O)c4cc(-c5ccc6c(c5)[C@@]5(O)C[C@H]7C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N8NC[C@H](O)C[C@@H]8C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N7[C@@H]5N6)ccc4N[C@H]3N2C(=O)[C@@H]([C@H](C)O)NC1=O
InChIInChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71-,72-/m0/s1
InChIKeyOZPNLJQULOIOGU-IEHNVKLISA-N
MW1485.70 g/mol
LogP-2.40
Rot. Bonds11

About (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone

(1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone (PubChem CID 100952070) has the molecular formula C72H104N14O20 and a molecular weight of 1485.70 g/mol. Its IUPAC name is (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone.

Molecular Properties

Compound Name(1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone
PubChem CID100952070
Molecular FormulaC72H104N14O20
Molecular Weight1485.70 g/mol
Exact Mass1484.76
IUPAC Name(1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)[C@H](C(C)C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@]3(O)c4cc(-c5ccc6c(c5)[C@@]5(O)C[C@H]7C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N8NC[C@H](O)C[C@@H]8C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N7[C@@H]5N6)ccc4N[C@H]3N2C(=O)[C@@H]([C@H](C)O)NC1=O
InChIInChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71-,72-/m0/s1
InChIKeyOZPNLJQULOIOGU-IEHNVKLISA-N
XLogP-2.40
TPSA477.94 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.70
LogP ≤ 5-2.40
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Analyze (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone with MolForge

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Related Compounds

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CID 45142376
9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
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(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone
CID 71503029
(1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
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CID 101391585
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CID 162989880
13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone
CID 635037
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CID 11585982
(1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 163056867
(3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone?
The IUPAC name of (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone (CID 100952070) is (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone.
What is the SMILES notation for (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone?
The canonical SMILES for (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone is CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)[C@H](C(C)C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@]3(O)c4cc(-c5ccc6c(c5)[C@@]5(O)C[C@H]7C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N8NC[C@H](O)C[C@@H]8C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N7[C@@H]5N6)ccc4N[C@H]3N2C(=O)[C@@H]([C@H](C)O)NC1=O.
What is the InChIKey of (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone?
The InChIKey is OZPNLJQULOIOGU-IEHNVKLISA-N. The full InChI is InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71-,72-/m0/s1.
What are the key properties of (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone?
(1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone has a molecular weight of 1485.70 g/mol, XLogP of -2.40, 11 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,12R,14R,17S,20R,23S,31S)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31S)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone is sourced from PubChem (CID 100952070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).