(5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol

C32H48O7 — CID 15542988

IUPAC(5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol
SMILESCOC[C@]1(OC)CC[C@H]2[C@@H]3CC[C@@]4(O)CC(OC)(OC)CCC4=C3[C@@H](c3ccc(C(OC)OC)cc3)C[C@@]21C
InChIInChI=1S/C32H48O7/c1-29-18-24(21-8-10-22(11-9-21)28(35-3)36-4)27-23(25(29)13-16-31(29,37-5)20-34-2)12-15-30(33)19-32(38-6,39-7)17-14-26(27)30/h8-11,23-25,28,33H,12-20H2,1-7H3/t23-,24+,25-,29-,30+,31+/m0/s1
InChIKeyIQVYAWVLQMNEPS-WYIOVIJPSA-N
MW544.73 g/mol
LogP5.52
Rot. Bonds9

About (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol

(5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol (PubChem CID 15542988) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol.

Molecular Properties

Compound Name(5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol
PubChem CID15542988
Molecular FormulaC32H48O7
Molecular Weight544.73 g/mol
Exact Mass544.34
IUPAC Name(5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol
SMILESCOC[C@]1(OC)CC[C@H]2[C@@H]3CC[C@@]4(O)CC(OC)(OC)CCC4=C3[C@@H](c3ccc(C(OC)OC)cc3)C[C@@]21C
InChIInChI=1S/C32H48O7/c1-29-18-24(21-8-10-22(11-9-21)28(35-3)36-4)27-23(25(29)13-16-31(29,37-5)20-34-2)12-15-30(33)19-32(38-6,39-7)17-14-26(27)30/h8-11,23-25,28,33H,12-20H2,1-7H3/t23-,24+,25-,29-,30+,31+/m0/s1
InChIKeyIQVYAWVLQMNEPS-WYIOVIJPSA-N
XLogP5.52
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol?
The IUPAC name of (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol (CID 15542988) is (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol.
What is the SMILES notation for (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol?
The canonical SMILES for (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol is COC[C@]1(OC)CC[C@H]2[C@@H]3CC[C@@]4(O)CC(OC)(OC)CCC4=C3[C@@H](c3ccc(C(OC)OC)cc3)C[C@@]21C.
What is the InChIKey of (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol?
The InChIKey is IQVYAWVLQMNEPS-WYIOVIJPSA-N. The full InChI is InChI=1S/C32H48O7/c1-29-18-24(21-8-10-22(11-9-21)28(35-3)36-4)27-23(25(29)13-16-31(29,37-5)20-34-2)12-15-30(33)19-32(38-6,39-7)17-14-26(27)30/h8-11,23-25,28,33H,12-20H2,1-7H3/t23-,24+,25-,29-,30+,31+/m0/s1.
What are the key properties of (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol?
(5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol has a molecular weight of 544.73 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol is sourced from PubChem (CID 15542988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).