(2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone

C55H77N9O10S2 — CID 50925608

IUPAC(2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
SMILESCC(C)C[C@@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)[C@@H](C)C(=O)OC(Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C2=N[C@@H](CS2)C(=O)N[C@H](C)C2=N[C@H](CS2)C(=O)N1C
InChIInChI=1S/C55H77N9O10S2/c1-30(2)25-41-47(67)60-44(35(8)65)48(68)56-33(6)32(5)55(73)74-43(27-37-21-16-13-17-22-37)53(71)63(11)45(31(3)4)54(72)64-24-18-23-40(64)52(70)62(10)42(26-36-19-14-12-15-20-36)50-58-38(28-76-50)46(66)57-34(7)49-59-39(29-75-49)51(69)61(41)9/h12-17,19-22,30-35,38-45,65H,18,23-29H2,1-11H3,(H,56,68)(H,57,66)(H,60,67)/t32-,33-,34-,35-,38+,39-,40+,41-,42-,43?,44-,45+/m1/s1
InChIKeyNSQZLRCRDQWFOY-LIVJSNSESA-N
MW1088.41 g/mol
LogP3.11
Rot. Bonds8

About (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone

(2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone (PubChem CID 50925608) has the molecular formula C55H77N9O10S2 and a molecular weight of 1088.41 g/mol. Its IUPAC name is (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone.

Molecular Properties

Compound Name(2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
PubChem CID50925608
Molecular FormulaC55H77N9O10S2
Molecular Weight1088.41 g/mol
Exact Mass1087.52
IUPAC Name(2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
SMILESCC(C)C[C@@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)[C@@H](C)C(=O)OC(Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C2=N[C@@H](CS2)C(=O)N[C@H](C)C2=N[C@H](CS2)C(=O)N1C
InChIInChI=1S/C55H77N9O10S2/c1-30(2)25-41-47(67)60-44(35(8)65)48(68)56-33(6)32(5)55(73)74-43(27-37-21-16-13-17-22-37)53(71)63(11)45(31(3)4)54(72)64-24-18-23-40(64)52(70)62(10)42(26-36-19-14-12-15-20-36)50-58-38(28-76-50)46(66)57-34(7)49-59-39(29-75-49)51(69)61(41)9/h12-17,19-22,30-35,38-45,65H,18,23-29H2,1-11H3,(H,56,68)(H,57,66)(H,60,67)/t32-,33-,34-,35-,38+,39-,40+,41-,42-,43?,44-,45+/m1/s1
InChIKeyNSQZLRCRDQWFOY-LIVJSNSESA-N
XLogP3.11
TPSA239.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.41
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone with MolForge

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Related Compounds

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CID 75091441
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16-benzyl-11,14-dimethyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
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(3S,6S,12R,15S,18S,24S,27R,28R,31S)-24-benzyl-13,27-dimethyl-3-[(2R)-1-phenylpropan-2-yl]-12,15-di(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo[29.3.0.06,10.018,22]tetratriacontane-2,5,11,14,17,23,26,30-octone
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(23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone
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CID 3481243
(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
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(3S,6R,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
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(9S,13R,16S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
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Frequently Asked Questions

What is the IUPAC name of (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone?
The IUPAC name of (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone (CID 50925608) is (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone.
What is the SMILES notation for (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone?
The canonical SMILES for (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone is CC(C)C[C@@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)[C@@H](C)C(=O)OC(Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C2=N[C@@H](CS2)C(=O)N[C@H](C)C2=N[C@H](CS2)C(=O)N1C.
What is the InChIKey of (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone?
The InChIKey is NSQZLRCRDQWFOY-LIVJSNSESA-N. The full InChI is InChI=1S/C55H77N9O10S2/c1-30(2)25-41-47(67)60-44(35(8)65)48(68)56-33(6)32(5)55(73)74-43(27-37-21-16-13-17-22-37)53(71)63(11)45(31(3)4)54(72)64-24-18-23-40(64)52(70)62(10)42(26-36-19-14-12-15-20-36)50-58-38(28-76-50)46(66)57-34(7)49-59-39(29-75-49)51(69)61(41)9/h12-17,19-22,30-35,38-45,65H,18,23-29H2,1-11H3,(H,56,68)(H,57,66)(H,60,67)/t32-,33-,34-,35-,38+,39-,40+,41-,42-,43?,44-,45+/m1/s1.
What are the key properties of (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone?
(2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone has a molecular weight of 1088.41 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,9R,12S,18S,24R,25R,28R,31R,34S)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone is sourced from PubChem (CID 50925608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).