(3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C32H59O7P — CID 121374035

IUPAC(3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1C(OCOC)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCP(=O)(OC)OC)C2(C)CC[C@@H](OCOC)CC12
InChIInChI=1S/C32H59O7P/c1-9-24-28-19-23(38-20-34-5)14-16-32(28,4)27-15-17-31(3)25(22(2)11-10-18-40(33,36-7)37-8)12-13-26(31)29(27)30(24)39-21-35-6/h22-30H,9-21H2,1-8H3/t22-,23-,24-,25-,26?,27?,28?,29?,30?,31-,32?/m1/s1
InChIKeyOURZDMNRADLSDZ-VRJHLOABSA-N
MW586.79 g/mol
LogP7.77
Rot. Bonds14

About (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 121374035) has the molecular formula C32H59O7P and a molecular weight of 586.79 g/mol. Its IUPAC name is (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID121374035
Molecular FormulaC32H59O7P
Molecular Weight586.79 g/mol
Exact Mass586.40
IUPAC Name(3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1C(OCOC)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCP(=O)(OC)OC)C2(C)CC[C@@H](OCOC)CC12
InChIInChI=1S/C32H59O7P/c1-9-24-28-19-23(38-20-34-5)14-16-32(28,4)27-15-17-31(3)25(22(2)11-10-18-40(33,36-7)37-8)12-13-26(31)29(27)30(24)39-21-35-6/h22-30H,9-21H2,1-8H3/t22-,23-,24-,25-,26?,27?,28?,29?,30?,31-,32?/m1/s1
InChIKeyOURZDMNRADLSDZ-VRJHLOABSA-N
XLogP7.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.79
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanenitrile
CID 158225475
(3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 139488876
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(2R)-7-cyanoheptan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 145089785
(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 130378770
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(E,2R)-7-cyanohept-6-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369053
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 154776189
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-6-ethyl-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 148534177
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121425566
[(3R,6R,7R,9S,14S,17R)-7-acetyloxy-17-[(2R)-1-cyanopropan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369706
[(3R,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 121359073
(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 170379168
(3R)-3-[(3R,6R,7R,10S,13R,17R)-3-acetyloxy-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 139317899

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 121374035) is (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC[C@H]1C(OCOC)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCP(=O)(OC)OC)C2(C)CC[C@@H](OCOC)CC12.
What is the InChIKey of (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is OURZDMNRADLSDZ-VRJHLOABSA-N. The full InChI is InChI=1S/C32H59O7P/c1-9-24-28-19-23(38-20-34-5)14-16-32(28,4)27-15-17-31(3)25(22(2)11-10-18-40(33,36-7)37-8)12-13-26(31)29(27)30(24)39-21-35-6/h22-30H,9-21H2,1-8H3/t22-,23-,24-,25-,26?,27?,28?,29?,30?,31-,32?/m1/s1.
What are the key properties of (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 586.79 g/mol, XLogP of 7.77, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 121374035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).