(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

C23H37NO2 — CID 67024815

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(N3CCCC3)C(O)C[C@@H]12
InChIInChI=1S/C23H37NO2/c1-22-9-7-16(25)13-15(22)5-6-17-18(22)8-10-23(2)19(17)14-20(26)21(23)24-11-3-4-12-24/h5,16-21,25-26H,3-4,6-14H2,1-2H3/t16?,17-,18-,19+,20?,21?,22+,23+/m1/s1
InChIKeyONNFTTSFWKPICO-YFJHDHOOSA-N
MW359.55 g/mol
LogP3.75
Rot. Bonds1

About (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 67024815) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID67024815
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(N3CCCC3)C(O)C[C@@H]12
InChIInChI=1S/C23H37NO2/c1-22-9-7-16(25)13-15(22)5-6-17-18(22)8-10-23(2)19(17)14-20(26)21(23)24-11-3-4-12-24/h5,16-21,25-26H,3-4,6-14H2,1-2H3/t16?,17-,18-,19+,20?,21?,22+,23+/m1/s1
InChIKeyONNFTTSFWKPICO-YFJHDHOOSA-N
XLogP3.75
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol with MolForge

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Related Compounds

(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(3R,8R,9S,10R,13R,14R,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163124118
10,13-dimethyl-16-(4-methylpiperazin-1-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 3810075
(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid
CID 155342025
(3S,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 154271815
(3S,10R,13S,16R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 70907795
1-[(3R,8S,9S,10R,13S,14S,16R,17R)-16-(aziridin-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99568289
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8S,9S,10R,13S,14S,16R,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 162845896

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 67024815) is (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is C[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(N3CCCC3)C(O)C[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is ONNFTTSFWKPICO-YFJHDHOOSA-N. The full InChI is InChI=1S/C23H37NO2/c1-22-9-7-16(25)13-15(22)5-6-17-18(22)8-10-23(2)19(17)14-20(26)21(23)24-11-3-4-12-24/h5,16-21,25-26H,3-4,6-14H2,1-2H3/t16?,17-,18-,19+,20?,21?,22+,23+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 359.55 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 67024815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).