(3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C22H34O2 — CID 11702683

IUPAC(3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C22H34O2/c1-3-4-11-22-13-9-16(23)14-15(22)5-6-17-18-7-8-20(24)21(18,2)12-10-19(17)22/h4-5,11,16-20,23-24H,3,6-10,12-14H2,1-2H3/b11-4-/t16-,17?,18?,19?,20-,21-,22-/m0/s1
InChIKeyXWXPYFOXMZUJSC-CFFQFHGKSA-N
MW330.51 g/mol
LogP4.62
Rot. Bonds2

About (3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11702683) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID11702683
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C22H34O2/c1-3-4-11-22-13-9-16(23)14-15(22)5-6-17-18-7-8-20(24)21(18,2)12-10-19(17)22/h4-5,11,16-20,23-24H,3,6-10,12-14H2,1-2H3/b11-4-/t16-,17?,18?,19?,20-,21-,22-/m0/s1
InChIKeyXWXPYFOXMZUJSC-CFFQFHGKSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.62
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-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 11702683) is (3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is CC/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is XWXPYFOXMZUJSC-CFFQFHGKSA-N. The full InChI is InChI=1S/C22H34O2/c1-3-4-11-22-13-9-16(23)14-15(22)5-6-17-18-7-8-20(24)21(18,2)12-10-19(17)22/h4-5,11,16-20,23-24H,3,6-10,12-14H2,1-2H3/b11-4-/t16-,17?,18?,19?,20-,21-,22-/m0/s1.
What are the key properties of (3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,10S,13S,17S)-10-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 330.51 g/mol, XLogP of 4.62, 2 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-[(Z)-but-1-enyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11702683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).