3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one

C86H102O7S2 — CID 162936002

IUPAC3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one
SMILESCC12CCC(SSCC(Cc3ccccc3)C1)C1CCC(Cc3ccccc3)CC13CC#CC1(C)CC(OC3=O)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C3(C(O)CC2)C1(O)CCC1=CC(=O)OC1
InChIInChI=1S/C86H102O7S2/c1-79-39-33-70(95-94-54-59(49-79)46-56-19-9-5-10-20-56)67-29-26-57(45-55-17-7-4-8-18-55)50-84(67)38-16-36-80(2)52-69(93-78(84)90)77-81(3,41-35-72(88)86(77,71(87)34-40-79)85(80,91)44-30-58-47-73(89)92-53-58)63-32-43-82-42-31-61-51-83(62-22-11-6-12-23-62)37-14-13-25-66(83)65-28-27-60-21-15-24-64(68(82)48-63)74(60)75(65)76(61)82/h4-12,15,17-24,27-28,47,57,59,61,63,66-72,76-77,87-88,91H,13-14,25-26,29-35,37-46,48-54H2,1-3H3
InChIKeyDUQPOXMYFKWKGC-UHFFFAOYSA-N
MW1311.89 g/mol
LogP18.30
Rot. Bonds9

About 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one

3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one (PubChem CID 162936002) has the molecular formula C86H102O7S2 and a molecular weight of 1311.89 g/mol. Its IUPAC name is 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one.

Molecular Properties

Compound Name3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one
PubChem CID162936002
Molecular FormulaC86H102O7S2
Molecular Weight1311.89 g/mol
Exact Mass1310.71
IUPAC Name3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one
SMILESCC12CCC(SSCC(Cc3ccccc3)C1)C1CCC(Cc3ccccc3)CC13CC#CC1(C)CC(OC3=O)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C3(C(O)CC2)C1(O)CCC1=CC(=O)OC1
InChIInChI=1S/C86H102O7S2/c1-79-39-33-70(95-94-54-59(49-79)46-56-19-9-5-10-20-56)67-29-26-57(45-55-17-7-4-8-18-55)50-84(67)38-16-36-80(2)52-69(93-78(84)90)77-81(3,41-35-72(88)86(77,71(87)34-40-79)85(80,91)44-30-58-47-73(89)92-53-58)63-32-43-82-42-31-61-51-83(62-22-11-6-12-23-62)37-14-13-25-66(83)65-28-27-60-21-15-24-64(68(82)48-63)74(60)75(65)76(61)82/h4-12,15,17-24,27-28,47,57,59,61,63,66-72,76-77,87-88,91H,13-14,25-26,29-35,37-46,48-54H2,1-3H3
InChIKeyDUQPOXMYFKWKGC-UHFFFAOYSA-N
XLogP18.30
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.89
LogP ≤ 518.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one with MolForge

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Related Compounds

3,11-dibenzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one
CID 163076357
11-benzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one
CID 162945688
10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yn-23-one
CID 162955510
3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 162842632
11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one
CID 162827732
trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate
CID 163099897
[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate
CID 163101903
[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] 2-(2-methylpropyl)cyclohexane-1-carboxylate
CID 162933972
15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one
CID 162836570
15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one
CID 162836482
(1R,2R,3S,6R,11S,14R,15S,16S,19S,20R,21R)-2,19,20-trihydroxy-16,21-dimethyl-3-[(2R)-2-methyl-5-phenylpentyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-16-[(1R,2R,13R,18S,20R,21S,24S,28S,29S,31R)-18-phenyl-29-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-ynyl]-13-oxatetracyclo[12.5.3.01,15.06,11]docos-4-yn-12-one
CID 162836641
3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 162823509

Frequently Asked Questions

What is the IUPAC name of 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one?
The IUPAC name of 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one (CID 162936002) is 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one.
What is the SMILES notation for 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one?
The canonical SMILES for 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one is CC12CCC(SSCC(Cc3ccccc3)C1)C1CCC(Cc3ccccc3)CC13CC#CC1(C)CC(OC3=O)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C3(C(O)CC2)C1(O)CCC1=CC(=O)OC1.
What is the InChIKey of 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one?
The InChIKey is DUQPOXMYFKWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H102O7S2/c1-79-39-33-70(95-94-54-59(49-79)46-56-19-9-5-10-20-56)67-29-26-57(45-55-17-7-4-8-18-55)50-84(67)38-16-36-80(2)52-69(93-78(84)90)77-81(3,41-35-72(88)86(77,71(87)34-40-79)85(80,91)44-30-58-47-73(89)92-53-58)63-32-43-82-42-31-61-51-83(62-22-11-6-12-23-62)37-14-13-25-66(83)65-28-27-60-21-15-24-64(68(82)48-63)74(60)75(65)76(61)82/h4-12,15,17-24,27-28,47,57,59,61,63,66-72,76-77,87-88,91H,13-14,25-26,29-35,37-46,48-54H2,1-3H3.
What are the key properties of 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one?
3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one has a molecular weight of 1311.89 g/mol, XLogP of 18.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dibenzyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-21-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one is sourced from PubChem (CID 162936002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).