(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

C81H96O7 — CID 162836641

IUPAC(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
SMILESC[C@H](CCCc1ccccc1)C[C@H]1C#C[C@@H]2CCCC[C@@H]2C(=O)O[C@@H]2C[C@@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@@]3([C@@H]1O)[C@@H](O)CC[C@@](C)([C@H]1C[C@H]4c5cccc6ccc7c(c56)[C@@H]5[C@@H](C[C@@]6(c8ccccc8)CCCC[C@@H]76)[C@]67CC[C@H](CC#C[C@H]1C[C@]54C6)C7)[C@H]23
InChIInChI=1S/C81H96O7/c1-50(17-14-20-52-18-6-4-7-19-52)41-57-31-30-55-22-10-11-27-60(55)75(85)88-67-42-51(2)80(86,40-35-54-43-69(83)87-48-54)81(74(57)84)68(82)36-38-76(3,73(67)81)64-44-65-61-28-16-23-56-32-33-62-63-29-12-13-37-78(63,59-25-8-5-9-26-59)47-66-72(71(62)70(56)61)79(65)46-58(64)24-15-21-53-34-39-77(66,45-53)49-79/h4-9,16,18-19,23,25-26,28,32-33,43,50-51,53,55,57-58,60,63-68,72-74,82,84,86H,10-14,17,20-22,27,29,34-42,44-49H2,1-3H3/t50-,51-,53+,55+,57-,58+,60+,63+,64+,65+,66-,67-,68+,72+,73+,74-,76+,77+,78-,79-,80-,81+/m1/s1
InChIKeyMPUWVIAEWQQJRM-DXPIPTAXSA-N
MW1181.65 g/mol
LogP15.81
Rot. Bonds11

About (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

(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 (PubChem CID 162836641) has the molecular formula C81H96O7 and a molecular weight of 1181.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162836641
Molecular FormulaC81H96O7
Molecular Weight1181.65 g/mol
Exact Mass1180.72
IUPAC Name(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
SMILESC[C@H](CCCc1ccccc1)C[C@H]1C#C[C@@H]2CCCC[C@@H]2C(=O)O[C@@H]2C[C@@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@@]3([C@@H]1O)[C@@H](O)CC[C@@](C)([C@H]1C[C@H]4c5cccc6ccc7c(c56)[C@@H]5[C@@H](C[C@@]6(c8ccccc8)CCCC[C@@H]76)[C@]67CC[C@H](CC#C[C@H]1C[C@]54C6)C7)[C@H]23
InChIInChI=1S/C81H96O7/c1-50(17-14-20-52-18-6-4-7-19-52)41-57-31-30-55-22-10-11-27-60(55)75(85)88-67-42-51(2)80(86,40-35-54-43-69(83)87-48-54)81(74(57)84)68(82)36-38-76(3,73(67)81)64-44-65-61-28-16-23-56-32-33-62-63-29-12-13-37-78(63,59-25-8-5-9-26-59)47-66-72(71(62)70(56)61)79(65)46-58(64)24-15-21-53-34-39-77(66,45-53)49-79/h4-9,16,18-19,23,25-26,28,32-33,43,50-51,53,55,57-58,60,63-68,72-74,82,84,86H,10-14,17,20-22,27,29,34-42,44-49H2,1-3H3/t50-,51-,53+,55+,57-,58+,60+,63+,64+,65+,66-,67-,68+,72+,73+,74-,76+,77+,78-,79-,80-,81+/m1/s1
InChIKeyMPUWVIAEWQQJRM-DXPIPTAXSA-N
XLogP15.81
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.65
LogP ≤ 515.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCCc1ccccc1)C[C@H]1C#C[C@@H]2CCCC[C@@H]2C(=O)O[C@@H]2C[C@@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@@]3([C@@H]1O)[C@@H](O)CC[C@@](C)([C@H]1C[C@H]4c5cccc6ccc7c(c56)[C@@H]5[C@@H](C[C@@]6(c8ccccc8)CCCC[C@@H]76)[C@]67CC[C@H](CC#C[C@H]1C[C@]54C6)C7)[C@H]23.
What is the InChIKey of (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?
The InChIKey is MPUWVIAEWQQJRM-DXPIPTAXSA-N. The full InChI is InChI=1S/C81H96O7/c1-50(17-14-20-52-18-6-4-7-19-52)41-57-31-30-55-22-10-11-27-60(55)75(85)88-67-42-51(2)80(86,40-35-54-43-69(83)87-48-54)81(74(57)84)68(82)36-38-76(3,73(67)81)64-44-65-61-28-16-23-56-32-33-62-63-29-12-13-37-78(63,59-25-8-5-9-26-59)47-66-72(71(62)70(56)61)79(65)46-58(64)24-15-21-53-34-39-77(66,45-53)49-79/h4-9,16,18-19,23,25-26,28,32-33,43,50-51,53,55,57-58,60,63-68,72-74,82,84,86H,10-14,17,20-22,27,29,34-42,44-49H2,1-3H3/t50-,51-,53+,55+,57-,58+,60+,63+,64+,65+,66-,67-,68+,72+,73+,74-,76+,77+,78-,79-,80-,81+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1181.65 g/mol, XLogP of 15.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162836641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).