17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H34N2O2 — CID 50852018

IUPAC17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cc(CO)[nH]n3)CCC12
InChIInChI=1S/C23H34N2O2/c1-22-9-7-16(27)11-14(22)3-4-17-18-5-6-20(21-12-15(13-26)24-25-21)23(18,2)10-8-19(17)22/h3,12,16-20,26-27H,4-11,13H2,1-2H3,(H,24,25)
InChIKeyPZUFYJBHSHLJDN-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.31
Rot. Bonds2

About 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 50852018) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID50852018
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cc(CO)[nH]n3)CCC12
InChIInChI=1S/C23H34N2O2/c1-22-9-7-16(27)11-14(22)3-4-17-18-5-6-20(21-12-15(13-26)24-25-21)23(18,2)10-8-19(17)22/h3,12,16-20,26-27H,4-11,13H2,1-2H3,(H,24,25)
InChIKeyPZUFYJBHSHLJDN-UHFFFAOYSA-N
XLogP4.31
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(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
(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
(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
(8S,9R,10R,13S,14S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57316346
(3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 161161685
(3S,10R,13S,17S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934003
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3R,8R,9S,10R,13S,14S,17S)-17-[bis(2-hydroxyethyl)amino]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566666
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(3-methyldiaziridin-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10782682
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347

Frequently Asked Questions

What is the IUPAC name of 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 50852018) is 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cc(CO)[nH]n3)CCC12.
What is the InChIKey of 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is PZUFYJBHSHLJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-22-9-7-16(27)11-14(22)3-4-17-18-5-6-20(21-12-15(13-26)24-25-21)23(18,2)10-8-19(17)22/h3,12,16-20,26-27H,4-11,13H2,1-2H3,(H,24,25).
What are the key properties of 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 370.54 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 50852018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).