(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

C23H32N2O3 — CID 67639850

IUPAC(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ncccn1
InChIInChI=1S/C23H32N2O3/c1-20-8-6-16(26)14-15(20)4-5-18-17(20)7-9-21(2)22(18,27)10-11-23(21,28)19-24-12-3-13-25-19/h3,12-14,16-18,26-28H,4-11H2,1-2H3/t16-,17-,18+,20-,21-,22-,23-/m0/s1
InChIKeyMCJYMYPKHNLRJW-UDZABEMNSA-N
MW384.52 g/mol
LogP3.10
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol (PubChem CID 67639850) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
PubChem CID67639850
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ncccn1
InChIInChI=1S/C23H32N2O3/c1-20-8-6-16(26)14-15(20)4-5-18-17(20)7-9-21(2)22(18,27)10-11-23(21,28)19-24-12-3-13-25-19/h3,12-14,16-18,26-28H,4-11H2,1-2H3/t16-,17-,18+,20-,21-,22-,23-/m0/s1
InChIKeyMCJYMYPKHNLRJW-UDZABEMNSA-N
XLogP3.10
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol (CID 67639850) is (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol is C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ncccn1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The InChIKey is MCJYMYPKHNLRJW-UDZABEMNSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-20-8-6-16(26)14-15(20)4-5-18-17(20)7-9-21(2)22(18,27)10-11-23(21,28)19-24-12-3-13-25-19/h3,12-14,16-18,26-28H,4-11H2,1-2H3/t16-,17-,18+,20-,21-,22-,23-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol has a molecular weight of 384.52 g/mol, XLogP of 3.10, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol is sourced from PubChem (CID 67639850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).