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

C24H42O3 — CID 90853584

IUPAC(8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCOCC1(O)CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)CC1CO
InChIInChI=1S/C24H42O3/c1-4-12-27-16-24(26)14-17-7-8-19-20-6-5-10-22(20,2)11-9-21(19)23(17,3)13-18(24)15-25/h17-21,25-26H,4-16H2,1-3H3/t17?,18?,19-,20-,21+,22-,23-,24?/m0/s1
InChIKeyKJLSCTQTXVFBNX-UXRCYEFJSA-N
MW378.60 g/mol
LogP4.80
Rot. Bonds5

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

(8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 90853584) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID90853584
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name(8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCOCC1(O)CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)CC1CO
InChIInChI=1S/C24H42O3/c1-4-12-27-16-24(26)14-17-7-8-19-20-6-5-10-22(20,2)11-9-21(19)23(17,3)13-18(24)15-25/h17-21,25-26H,4-16H2,1-3H3/t17?,18?,19-,20-,21+,22-,23-,24?/m0/s1
InChIKeyKJLSCTQTXVFBNX-UXRCYEFJSA-N
XLogP4.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 167490487
[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanol
CID 174877315
(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 50925604
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
(3R,5R,8S,9R,10S,13R,14S)-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 11877123

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 90853584) is (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCCOCC1(O)CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)CC1CO.
What is the InChIKey of (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KJLSCTQTXVFBNX-UXRCYEFJSA-N. The full InChI is InChI=1S/C24H42O3/c1-4-12-27-16-24(26)14-17-7-8-19-20-6-5-10-22(20,2)11-9-21(19)23(17,3)13-18(24)15-25/h17-21,25-26H,4-16H2,1-3H3/t17?,18?,19-,20-,21+,22-,23-,24?/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 378.60 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-3-(propoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 90853584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).