7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C24H38N2O5 — CID 123826725

IUPAC7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(C(O)C(CO)C4C=C(NOC5CCNC5)CCC43CO)C1CCC2=O
InChIInChI=1S/C24H38N2O5/c1-23-7-5-18-21(17(23)2-3-20(23)29)22(30)16(12-27)19-10-14(4-8-24(18,19)13-28)26-31-15-6-9-25-11-15/h10,15-19,21-22,25-28,30H,2-9,11-13H2,1H3
InChIKeyVXUQWPZCCJUVDM-UHFFFAOYSA-N
MW434.58 g/mol
LogP1.14
Rot. Bonds5

About 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123826725) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123826725
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Name7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(C(O)C(CO)C4C=C(NOC5CCNC5)CCC43CO)C1CCC2=O
InChIInChI=1S/C24H38N2O5/c1-23-7-5-18-21(17(23)2-3-20(23)29)22(30)16(12-27)19-10-14(4-8-24(18,19)13-28)26-31-15-6-9-25-11-15/h10,15-19,21-22,25-28,30H,2-9,11-13H2,1H3
InChIKeyVXUQWPZCCJUVDM-UHFFFAOYSA-N
XLogP1.14
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123826725) is 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC12CCC3C(C(O)C(CO)C4C=C(NOC5CCNC5)CCC43CO)C1CCC2=O.
What is the InChIKey of 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is VXUQWPZCCJUVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-23-7-5-18-21(17(23)2-3-20(23)29)22(30)16(12-27)19-10-14(4-8-24(18,19)13-28)26-31-15-6-9-25-11-15/h10,15-19,21-22,25-28,30H,2-9,11-13H2,1H3.
What are the key properties of 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 434.58 g/mol, XLogP of 1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123826725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).