(3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C21H32O2 — CID 11536973

IUPAC(3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O
InChIInChI=1S/C21H32O2/c1-4-21-12-7-15(22)13-14(21)5-6-16-17-9-11-20(3,23)19(17,2)10-8-18(16)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16?,17?,18?,19-,20-,21-/m0/s1
InChIKeyHZJNRURPDVTSAA-XZXJUTCTSA-N
MW316.49 g/mol
LogP4.23
Rot. Bonds1

About (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11536973) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID11536973
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O
InChIInChI=1S/C21H32O2/c1-4-21-12-7-15(22)13-14(21)5-6-16-17-9-11-20(3,23)19(17,2)10-8-18(16)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16?,17?,18?,19-,20-,21-/m0/s1
InChIKeyHZJNRURPDVTSAA-XZXJUTCTSA-N
XLogP4.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 11536973) is (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O.
What is the InChIKey of (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HZJNRURPDVTSAA-XZXJUTCTSA-N. The full InChI is InChI=1S/C21H32O2/c1-4-21-12-7-15(22)13-14(21)5-6-16-17-9-11-20(3,23)19(17,2)10-8-18(16)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16?,17?,18?,19-,20-,21-/m0/s1.
What are the key properties of (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 316.49 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S,17S)-10-ethenyl-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11536973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).