(1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione

C32H40O6 — CID 177394064

IUPAC(1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione
SMILESCC(C)/C1=C/[C@H]2[C@](C)(CC[C@@H]3O[C@]3(C)CC1)[C@]1(C)C(=O)[C@](C)(O)[C@]23O[C@H](c2ccccc2)CC(=O)C3=C1O
InChIInChI=1S/C32H40O6/c1-18(2)20-12-15-29(4)24(38-29)13-14-28(3)23(16-20)32-25(26(34)30(28,5)27(35)31(32,6)36)21(33)17-22(37-32)19-10-8-7-9-11-19/h7-11,16,18,22-24,34,36H,12-15,17H2,1-6H3/b20-16+/t22-,23-,24-,28-,29+,30-,31-,32-/m0/s1
InChIKeyDMRQRWNUOZXZCU-SXMQLONCSA-N
MW520.67 g/mol
LogP5.56
Rot. Bonds2

About (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione

(1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione (PubChem CID 177394064) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione.

Molecular Properties

Compound Name(1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione
PubChem CID177394064
Molecular FormulaC32H40O6
Molecular Weight520.67 g/mol
Exact Mass520.28
IUPAC Name(1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione
SMILESCC(C)/C1=C/[C@H]2[C@](C)(CC[C@@H]3O[C@]3(C)CC1)[C@]1(C)C(=O)[C@](C)(O)[C@]23O[C@H](c2ccccc2)CC(=O)C3=C1O
InChIInChI=1S/C32H40O6/c1-18(2)20-12-15-29(4)24(38-29)13-14-28(3)23(16-20)32-25(26(34)30(28,5)27(35)31(32,6)36)21(33)17-22(37-32)19-10-8-7-9-11-19/h7-11,16,18,22-24,34,36H,12-15,17H2,1-6H3/b20-16+/t22-,23-,24-,28-,29+,30-,31-,32-/m0/s1
InChIKeyDMRQRWNUOZXZCU-SXMQLONCSA-N
XLogP5.56
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione?
The IUPAC name of (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione (CID 177394064) is (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione.
What is the SMILES notation for (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione?
The canonical SMILES for (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione is CC(C)/C1=C/[C@H]2[C@](C)(CC[C@@H]3O[C@]3(C)CC1)[C@]1(C)C(=O)[C@](C)(O)[C@]23O[C@H](c2ccccc2)CC(=O)C3=C1O.
What is the InChIKey of (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione?
The InChIKey is DMRQRWNUOZXZCU-SXMQLONCSA-N. The full InChI is InChI=1S/C32H40O6/c1-18(2)20-12-15-29(4)24(38-29)13-14-28(3)23(16-20)32-25(26(34)30(28,5)27(35)31(32,6)36)21(33)17-22(37-32)19-10-8-7-9-11-19/h7-11,16,18,22-24,34,36H,12-15,17H2,1-6H3/b20-16+/t22-,23-,24-,28-,29+,30-,31-,32-/m0/s1.
What are the key properties of (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione?
(1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione has a molecular weight of 520.67 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione is sourced from PubChem (CID 177394064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).