(8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C20H29NOS — CID 167089420

IUPAC(8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC12CC[C@@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@H]1CCC2(O)N=C=S
InChIInChI=1S/C20H29NOS/c1-18-10-4-3-5-14(18)6-7-15-16(18)8-11-19(2)17(15)9-12-20(19,22)21-13-23/h6,15-17,22H,3-5,7-12H2,1-2H3/t15-,16-,17-,18+,19?,20?/m1/s1
InChIKeyDOEOABGFTWHOAS-GTUQPRBKSA-N
MW331.53 g/mol
LogP5.13
Rot. Bonds1

About (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 167089420) has the molecular formula C20H29NOS and a molecular weight of 331.53 g/mol. Its IUPAC name is (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID167089420
Molecular FormulaC20H29NOS
Molecular Weight331.53 g/mol
Exact Mass331.20
IUPAC Name(8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC12CC[C@@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@H]1CCC2(O)N=C=S
InChIInChI=1S/C20H29NOS/c1-18-10-4-3-5-14(18)6-7-15-16(18)8-11-19(2)17(15)9-12-20(19,22)21-13-23/h6,15-17,22H,3-5,7-12H2,1-2H3/t15-,16-,17-,18+,19?,20?/m1/s1
InChIKeyDOEOABGFTWHOAS-GTUQPRBKSA-N
XLogP5.13
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359505
(8R,9S,10R,13S,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359504
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
(8R,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 175272625
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
CID 172568185
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 167089420) is (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is CC12CC[C@@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@H]1CCC2(O)N=C=S.
What is the InChIKey of (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is DOEOABGFTWHOAS-GTUQPRBKSA-N. The full InChI is InChI=1S/C20H29NOS/c1-18-10-4-3-5-14(18)6-7-15-16(18)8-11-19(2)17(15)9-12-20(19,22)21-13-23/h6,15-17,22H,3-5,7-12H2,1-2H3/t15-,16-,17-,18+,19?,20?/m1/s1.
What are the key properties of (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 331.53 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 167089420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).