(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid

C23H36O8S — CID 70268624

IUPAC(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid
SMILESCC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.O=S(=O)(O)O
InChIInChI=1S/C23H34O4.H2O4S/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4;1-5(2,3)4/h5,17-20,26H,6-13H2,1-4H3;(H2,1,2,3,4)
InChIKeyNVVMJJJCEPQCIK-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.55
Rot. Bonds2

About (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid

(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid (PubChem CID 70268624) has the molecular formula C23H36O8S and a molecular weight of 472.60 g/mol. Its IUPAC name is (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid.

Molecular Properties

Compound Name(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid
PubChem CID70268624
Molecular FormulaC23H36O8S
Molecular Weight472.60 g/mol
Exact Mass472.21
IUPAC Name(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid
SMILESCC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.O=S(=O)(O)O
InChIInChI=1S/C23H34O4.H2O4S/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4;1-5(2,3)4/h5,17-20,26H,6-13H2,1-4H3;(H2,1,2,3,4)
InChIKeyNVVMJJJCEPQCIK-UHFFFAOYSA-N
XLogP3.55
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
1-[(3S,8S,10R,13S)-3-hydroxy-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129162590
1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron
CID 154714232
[(3R,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915141
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004
1-[(3S,8R,9S,10R,13S,14S,17R)-17-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71456230
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10712291
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid?
The IUPAC name of (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid (CID 70268624) is (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid.
What is the SMILES notation for (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid?
The canonical SMILES for (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid is CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.O=S(=O)(O)O.
What is the InChIKey of (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid?
The InChIKey is NVVMJJJCEPQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4.H2O4S/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4;1-5(2,3)4/h5,17-20,26H,6-13H2,1-4H3;(H2,1,2,3,4).
What are the key properties of (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid?
(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid has a molecular weight of 472.60 g/mol, XLogP of 3.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid is sourced from PubChem (CID 70268624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).