(2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone

C41H49N7O6S — CID 10010382

IUPAC(2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone
SMILESCCC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C
InChIInChI=1S/C41H49N7O6S/c1-4-24(2)33-38-46-34(25(3)54-38)37(51)43-29(22-27-15-9-6-10-16-27)41(53)48-20-12-18-32(48)39-44-30(23-55-39)35(49)42-28(21-26-13-7-5-8-14-26)40(52)47-19-11-17-31(47)36(50)45-33/h5-10,13-16,23-25,28-29,31-34H,4,11-12,17-22H2,1-3H3,(H,42,49)(H,43,51)(H,45,50)/t24?,25-,28+,29+,31-,32-,33+,34+/m1/s1
InChIKeyJGJRLDPHAICOKU-FHPRSHDCSA-N
MW767.95 g/mol
LogP3.60
Rot. Bonds6

About (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone

(2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone (PubChem CID 10010382) has the molecular formula C41H49N7O6S and a molecular weight of 767.95 g/mol. Its IUPAC name is (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone.

Molecular Properties

Compound Name(2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone
PubChem CID10010382
Molecular FormulaC41H49N7O6S
Molecular Weight767.95 g/mol
Exact Mass767.35
IUPAC Name(2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone
SMILESCCC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C
InChIInChI=1S/C41H49N7O6S/c1-4-24(2)33-38-46-34(25(3)54-38)37(51)43-29(22-27-15-9-6-10-16-27)41(53)48-20-12-18-32(48)39-44-30(23-55-39)35(49)42-28(21-26-13-7-5-8-14-26)40(52)47-19-11-17-31(47)36(50)45-33/h5-10,13-16,23-25,28-29,31-34H,4,11-12,17-22H2,1-3H3,(H,42,49)(H,43,51)(H,45,50)/t24?,25-,28+,29+,31-,32-,33+,34+/m1/s1
InChIKeyJGJRLDPHAICOKU-FHPRSHDCSA-N
XLogP3.60
TPSA162.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.95
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone with MolForge

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Related Compounds

(2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
CID 162934846
8,15-dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
CID 14542137
(2S,8S,15S,18S,22R,25S,26R)-8,15-dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),21(29)-tetraene-7,10,17,24-tetrone
CID 163187961
(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone
CID 11828756
(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
CID 135177986
(4S,7R,8S,11S,18S)-4-benzyl-7,11,18-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
CID 10256715
(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone
CID 156580602
8,15-dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone
CID 3481243
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338

Frequently Asked Questions

What is the IUPAC name of (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone?
The IUPAC name of (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone (CID 10010382) is (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone.
What is the SMILES notation for (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone?
The canonical SMILES for (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone is CCC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C.
What is the InChIKey of (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone?
The InChIKey is JGJRLDPHAICOKU-FHPRSHDCSA-N. The full InChI is InChI=1S/C41H49N7O6S/c1-4-24(2)33-38-46-34(25(3)54-38)37(51)43-29(22-27-15-9-6-10-16-27)41(53)48-20-12-18-32(48)39-44-30(23-55-39)35(49)42-28(21-26-13-7-5-8-14-26)40(52)47-19-11-17-31(47)36(50)45-33/h5-10,13-16,23-25,28-29,31-34H,4,11-12,17-22H2,1-3H3,(H,42,49)(H,43,51)(H,45,50)/t24?,25-,28+,29+,31-,32-,33+,34+/m1/s1.
What are the key properties of (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone?
(2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone has a molecular weight of 767.95 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone is sourced from PubChem (CID 10010382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).