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

C77H92O7 — CID 162955510

IUPAC10,12,25-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
SMILESCC(CCCc1ccccc1)CC1C=CC2CCCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C77H92O7/c1-49(17-14-20-50-18-6-4-7-19-50)43-53-27-29-56-24-10-12-36-73(56)38-16-35-71(2)47-62(84-70(73)81)68-72(3,39-34-63(78)77(68,69(53)80)76(71,82)42-31-51-44-64(79)83-48-51)57-33-41-74-40-32-54-46-75(55-22-8-5-9-23-55)37-13-11-26-60(75)59-30-28-52-21-15-25-58(61(74)45-57)65(52)66(59)67(54)74/h4-9,15,18-19,21-23,25,27-30,44,49,53-54,56-57,60-63,67-69,78,80,82H,10-14,17,20,24,26,31-34,36-43,45-48H2,1-3H3
InChIKeyDOXVDWWDTYOPDF-UHFFFAOYSA-N
MW1129.58 g/mol
LogP15.48
Rot. Bonds11

About 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

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 (PubChem CID 162955510) has the molecular formula C77H92O7 and a molecular weight of 1129.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,12,25-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
PubChem CID162955510
Molecular FormulaC77H92O7
Molecular Weight1129.58 g/mol
Exact Mass1128.68
IUPAC Name10,12,25-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
SMILESCC(CCCc1ccccc1)CC1C=CC2CCCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C77H92O7/c1-49(17-14-20-50-18-6-4-7-19-50)43-53-27-29-56-24-10-12-36-73(56)38-16-35-71(2)47-62(84-70(73)81)68-72(3,39-34-63(78)77(68,69(53)80)76(71,82)42-31-51-44-64(79)83-48-51)57-33-41-74-40-32-54-46-75(55-22-8-5-9-23-55)37-13-11-26-60(75)59-30-28-52-21-15-25-58(61(74)45-57)65(52)66(59)67(54)74/h4-9,15,18-19,21-23,25,27-30,44,49,53-54,56-57,60-63,67-69,78,80,82H,10-14,17,20,24,26,31-34,36-43,45-48H2,1-3H3
InChIKeyDOXVDWWDTYOPDF-UHFFFAOYSA-N
XLogP15.48
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.58
LogP ≤ 515.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
[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
(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-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 162870018
(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
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
(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 163095003
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCc1ccccc1)CC1C=CC2CCCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1.
What is the InChIKey of 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?
The InChIKey is DOXVDWWDTYOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H92O7/c1-49(17-14-20-50-18-6-4-7-19-50)43-53-27-29-56-24-10-12-36-73(56)38-16-35-71(2)47-62(84-70(73)81)68-72(3,39-34-63(78)77(68,69(53)80)76(71,82)42-31-51-44-64(79)83-48-51)57-33-41-74-40-32-54-46-75(55-22-8-5-9-23-55)37-13-11-26-60(75)59-30-28-52-21-15-25-58(61(74)45-57)65(52)66(59)67(54)74/h4-9,15,18-19,21-23,25,27-30,44,49,53-54,56-57,60-63,67-69,78,80,82H,10-14,17,20,24,26,31-34,36-43,45-48H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1129.58 g/mol, XLogP of 15.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162955510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).