(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate

C27H41O3- — CID 11888159

IUPAC(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate
SMILESCC(C)CC=C[C@H](C(=O)[O-])C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H42O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h5,7,12,17,19-24,28H,6,8-11,13-16H2,1-4H3,(H,29,30)/p-1/t19-,20-,21-,22+,23-,24-,26-,27-/m0/s1
InChIKeyXBGUSQBSWPZOOX-FBZFSFNZSA-M
MW413.62 g/mol
LogP4.89
Rot. Bonds5

About (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate

(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate (PubChem CID 11888159) has the molecular formula C27H41O3- and a molecular weight of 413.62 g/mol. Its IUPAC name is (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate.

Molecular Properties

Compound Name(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate
PubChem CID11888159
Molecular FormulaC27H41O3-
Molecular Weight413.62 g/mol
Exact Mass413.31
IUPAC Name(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate
SMILESCC(C)CC=C[C@H](C(=O)[O-])C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H42O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h5,7,12,17,19-24,28H,6,8-11,13-16H2,1-4H3,(H,29,30)/p-1/t19-,20-,21-,22+,23-,24-,26-,27-/m0/s1
InChIKeyXBGUSQBSWPZOOX-FBZFSFNZSA-M
XLogP4.89
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate with MolForge

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Related Compounds

(2R)-2-[(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoate
CID 11867625
(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid
CID 99566123
2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868735
(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 163149869
(8R,9S,10S,13S,14S,17S)-3-cyclopenta-1,3-dien-1-yl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101097021
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(5S,8S,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3-dione
CID 73242219

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate?
The IUPAC name of (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate (CID 11888159) is (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate.
What is the SMILES notation for (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate?
The canonical SMILES for (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate is CC(C)CC=C[C@H](C(=O)[O-])C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate?
The InChIKey is XBGUSQBSWPZOOX-FBZFSFNZSA-M. The full InChI is InChI=1S/C27H42O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h5,7,12,17,19-24,28H,6,8-11,13-16H2,1-4H3,(H,29,30)/p-1/t19-,20-,21-,22+,23-,24-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate?
(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate has a molecular weight of 413.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate is sourced from PubChem (CID 11888159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).