(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol

C31H54O4 — CID 163166902

IUPAC(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol
SMILESCOC1(OC)CC[C@@]2(C)C(CC[C@H]3[C@@H]4C[C@@H](O)[C@H]([C@H](C)CC[C@@H](C)[C@@H]5C[C@H]5C)[C@@]4(C)[C@H](O)C[C@@H]32)C1
InChIInChI=1S/C31H54O4/c1-18(23-14-20(23)3)8-9-19(2)28-26(32)15-25-22-11-10-21-17-31(34-6,35-7)13-12-29(21,4)24(22)16-27(33)30(25,28)5/h18-28,32-33H,8-17H2,1-7H3/t18-,19-,20-,21?,22-,23+,24+,25+,26-,27-,28+,29+,30-/m1/s1
InChIKeyTVKZPFGHBPKCNV-XAYGXDFTSA-N
MW490.77 g/mol
LogP6.28
Rot. Bonds7

About (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol

(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol (PubChem CID 163166902) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol.

Molecular Properties

Compound Name(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol
PubChem CID163166902
Molecular FormulaC31H54O4
Molecular Weight490.77 g/mol
Exact Mass490.40
IUPAC Name(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol
SMILESCOC1(OC)CC[C@@]2(C)C(CC[C@H]3[C@@H]4C[C@@H](O)[C@H]([C@H](C)CC[C@@H](C)[C@@H]5C[C@H]5C)[C@@]4(C)[C@H](O)C[C@@H]32)C1
InChIInChI=1S/C31H54O4/c1-18(23-14-20(23)3)8-9-19(2)28-26(32)15-25-22-11-10-21-17-31(34-6,35-7)13-12-29(21,4)24(22)16-27(33)30(25,28)5/h18-28,32-33H,8-17H2,1-7H3/t18-,19-,20-,21?,22-,23+,24+,25+,26-,27-,28+,29+,30-/m1/s1
InChIKeyTVKZPFGHBPKCNV-XAYGXDFTSA-N
XLogP6.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol with MolForge

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Related Compounds

13-(hydroxymethyl)-17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
CID 163108593
(5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
CID 163108594
10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 56660485
(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 25208133
3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3950309
methyl (4R)-4-[(5R,8R,9R,10S,12S,13R,14R,17S)-12-acetyloxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031954
(5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11091503
(8R,9S,10S,13S,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 172775555
(10S,13S)-17-[(1S)-1-(2,5-dimethyloxan-2-yl)ethyl]-3,10,13,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 70839924
methyl 3-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 117066272
methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 167490669
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125036885

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol?
The IUPAC name of (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol (CID 163166902) is (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol.
What is the SMILES notation for (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol?
The canonical SMILES for (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol is COC1(OC)CC[C@@]2(C)C(CC[C@H]3[C@@H]4C[C@@H](O)[C@H]([C@H](C)CC[C@@H](C)[C@@H]5C[C@H]5C)[C@@]4(C)[C@H](O)C[C@@H]32)C1.
What is the InChIKey of (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol?
The InChIKey is TVKZPFGHBPKCNV-XAYGXDFTSA-N. The full InChI is InChI=1S/C31H54O4/c1-18(23-14-20(23)3)8-9-19(2)28-26(32)15-25-22-11-10-21-17-31(34-6,35-7)13-12-29(21,4)24(22)16-27(33)30(25,28)5/h18-28,32-33H,8-17H2,1-7H3/t18-,19-,20-,21?,22-,23+,24+,25+,26-,27-,28+,29+,30-/m1/s1.
What are the key properties of (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol?
(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol has a molecular weight of 490.77 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol is sourced from PubChem (CID 163166902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).