(8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid

C19H30O7S — CID 20848952

IUPAC(8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)C=C(O)[C@@]43C)[C@@H]1C[C@@H](O)C2.O=S(=O)(O)O
InChIInChI=1S/C19H28O3.H2O4S/c1-18-6-5-15-14(16(18)8-13(21)10-18)4-3-11-7-12(20)9-17(22)19(11,15)2;1-5(2,3)4/h9,11,13-16,21-22H,3-8,10H2,1-2H3;(H2,1,2,3,4)/t11?,13-,14-,15+,16+,18-,19+;/m1./s1
InChIKeyOTSQYIRQHNERIJ-SNEUFBQASA-N
MW402.51 g/mol
LogP2.97
Rot. Bonds

About (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid

(8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid (PubChem CID 20848952) has the molecular formula C19H30O7S and a molecular weight of 402.51 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid.

Molecular Properties

Compound Name(8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid
PubChem CID20848952
Molecular FormulaC19H30O7S
Molecular Weight402.51 g/mol
Exact Mass402.17
IUPAC Name(8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)C=C(O)[C@@]43C)[C@@H]1C[C@@H](O)C2.O=S(=O)(O)O
InChIInChI=1S/C19H28O3.H2O4S/c1-18-6-5-15-14(16(18)8-13(21)10-18)4-3-11-7-12(20)9-17(22)19(11,15)2;1-5(2,3)4/h9,11,13-16,21-22H,3-8,10H2,1-2H3;(H2,1,2,3,4)/t11?,13-,14-,15+,16+,18-,19+;/m1./s1
InChIKeyOTSQYIRQHNERIJ-SNEUFBQASA-N
XLogP2.97
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid with MolForge

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Related Compounds

(8S,9S,10S,13R,14S)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 21252246
(8S,9R,10S,13R,14S)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 57251518
(8R,9R,10S,13R,14R,16S)-10,16-dihydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124919444
(5S,8S,9S,10S,13S,14S)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67719936
(8S,9S,10S,13R,14S,16R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 54260042
(5R,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 11917288
(5R,8R,9R,10S,13R,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 7829981
17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579666
(3R,5S,6S,8R,9R,10S,13R,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
CID 125028526
(1R,2S,8R,11S,12R,14S,16R)-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-14-ol
CID 162876325
2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-14-ol
CID 625948
(5S,8S,9S,10S,11R,13S,14S,16S)-11,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162989901

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid?
The IUPAC name of (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid (CID 20848952) is (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid.
What is the SMILES notation for (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid?
The canonical SMILES for (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid is C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)C=C(O)[C@@]43C)[C@@H]1C[C@@H](O)C2.O=S(=O)(O)O.
What is the InChIKey of (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid?
The InChIKey is OTSQYIRQHNERIJ-SNEUFBQASA-N. The full InChI is InChI=1S/C19H28O3.H2O4S/c1-18-6-5-15-14(16(18)8-13(21)10-18)4-3-11-7-12(20)9-17(22)19(11,15)2;1-5(2,3)4/h9,11,13-16,21-22H,3-8,10H2,1-2H3;(H2,1,2,3,4)/t11?,13-,14-,15+,16+,18-,19+;/m1./s1.
What are the key properties of (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid?
(8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid has a molecular weight of 402.51 g/mol, XLogP of 2.97, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid is sourced from PubChem (CID 20848952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).