(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C28H50O2 — CID 135212210

IUPAC(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC(C)C4(C)C(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H50O2/c1-17(8-9-19(3)29)22-10-11-23-21-16-18(2)28(7)20(4)25(30)13-15-27(28,6)24(21)12-14-26(22,23)5/h17-25,29-30H,8-16H2,1-7H3/t17-,18?,19?,20?,21+,22?,23+,24+,25+,26-,27-,28?/m1/s1
InChIKeyVDFSPIVDXVIZKB-DKHXQABNSA-N
MW418.71 g/mol
LogP6.69
Rot. Bonds4

About (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 135212210) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID135212210
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC(C)C4(C)C(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H50O2/c1-17(8-9-19(3)29)22-10-11-23-21-16-18(2)28(7)20(4)25(30)13-15-27(28,6)24(21)12-14-26(22,23)5/h17-25,29-30H,8-16H2,1-7H3/t17-,18?,19?,20?,21+,22?,23+,24+,25+,26-,27-,28?/m1/s1
InChIKeyVDFSPIVDXVIZKB-DKHXQABNSA-N
XLogP6.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
(3S,4S,5R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 99566110
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,8,15-trimethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 134906962
ethane;17-(5-hydroxyhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939384
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10993152
14-(5-hydroxyhexan-2-yl)-2,5,15-trimethyltricyclo[8.7.0.011,15]heptadec-7-en-5-ol
CID 123826615
(4R)-4-[(5S,6R,10R,13R)-6-hydroxy-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]pentanoic acid
CID 155073945
(3S,4S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162940047
(3S,4S,5S,10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 42608415
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 135212210) is (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC(C)C4(C)C(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is VDFSPIVDXVIZKB-DKHXQABNSA-N. The full InChI is InChI=1S/C28H50O2/c1-17(8-9-19(3)29)22-10-11-23-21-16-18(2)28(7)20(4)25(30)13-15-27(28,6)24(21)12-14-26(22,23)5/h17-25,29-30H,8-16H2,1-7H3/t17-,18?,19?,20?,21+,22?,23+,24+,25+,26-,27-,28?/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 418.71 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S)-17-[(2R)-5-hydroxyhexan-2-yl]-4,5,6,10,13-pentamethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 135212210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).