(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

C30H52O2 — CID 70839924

IUPAC(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
SMILESCC1CCC(C)(C(C)C2C(C)CC3C4CCC5CC(C)CC[C@]5(C)C4CC(O)[C@@]32C)OC1
InChIInChI=1S/C30H52O2/c1-18-10-12-28(5)22(14-18)8-9-23-24(28)16-26(31)30(7)25(23)15-20(3)27(30)21(4)29(6)13-11-19(2)17-32-29/h18-27,31H,8-17H2,1-7H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28-,29?,30+/m0/s1
InChIKeyDLHFKQWZMPWYQZ-VWBCXLSGSA-N
MW444.74 g/mol
LogP7.34
Rot. Bonds2

About (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

(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 (PubChem CID 70839924) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70839924
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(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
SMILESCC1CCC(C)(C(C)C2C(C)CC3C4CCC5CC(C)CC[C@]5(C)C4CC(O)[C@@]32C)OC1
InChIInChI=1S/C30H52O2/c1-18-10-12-28(5)22(14-18)8-9-23-24(28)16-26(31)30(7)25(23)15-20(3)27(30)21(4)29(6)13-11-19(2)17-32-29/h18-27,31H,8-17H2,1-7H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28-,29?,30+/m0/s1
InChIKeyDLHFKQWZMPWYQZ-VWBCXLSGSA-N
XLogP7.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(7S,9S,13S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
CID 58793746
1-(12-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)ethanone
CID 145443253
(1S,2R,4S,5'R,6R,7S,8R,9S,10S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 162926933
(1R,2R,4S,5'S,6R,7S,8R,9S,10S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 162926938
(1R,2S,4S,5'S,6R,7S,8R,9S,10S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
CID 99600373
(7S,8R,9S,13S)-5',7,9,10,13,16-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
CID 71088901
(1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol
CID 162978351
(8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359591
1-[(8R,9S,10S,13S,14S,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67894641
1-[(3R,5R,8R,9R,10S,13R,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125033566
ethane;1-[(13S,17S)-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]ethanone
CID 145168950
(2S)-2-[(3S,5S,8S,9R,10S,12R,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]propanoic acid
CID 124923708

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCC(C)(C(C)C2C(C)CC3C4CCC5CC(C)CC[C@]5(C)C4CC(O)[C@@]32C)OC1.
What is the InChIKey of (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?
The InChIKey is DLHFKQWZMPWYQZ-VWBCXLSGSA-N. The full InChI is InChI=1S/C30H52O2/c1-18-10-12-28(5)22(14-18)8-9-23-24(28)16-26(31)30(7)25(23)15-20(3)27(30)21(4)29(6)13-11-19(2)17-32-29/h18-27,31H,8-17H2,1-7H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28-,29?,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.74 g/mol, XLogP of 7.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70839924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).