11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C25H37NO3 — CID 123249971

IUPAC11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(=O)C1C(CCNC)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
InChIInChI=1S/C25H37NO3/c1-5-20(28)22-15(9-11-26-4)12-19-18-7-6-16-13-17(27)8-10-24(16,2)23(18)21(29)14-25(19,22)3/h8,10,13,15,18-19,21-23,26,29H,5-7,9,11-12,14H2,1-4H3
InChIKeyNFVZNFVJFZRXAL-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.70
Rot. Bonds5

About 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123249971) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID123249971
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(=O)C1C(CCNC)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
InChIInChI=1S/C25H37NO3/c1-5-20(28)22-15(9-11-26-4)12-19-18-7-6-16-13-17(27)8-10-24(16,2)23(18)21(29)14-25(19,22)3/h8,10,13,15,18-19,21-23,26,29H,5-7,9,11-12,14H2,1-4H3
InChIKeyNFVZNFVJFZRXAL-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[2-[(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-16-(iodomethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18595370
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(8S,9S,10R,11R,13S,14S,16S,17S)-17-(2-chloro-2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154341600
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368
[2-[(8S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] formate
CID 139378511
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one
CID 142985183
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-3-oxo-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 163534936
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 123249971) is 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CCC(=O)C1C(CCNC)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.
What is the InChIKey of 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NFVZNFVJFZRXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO3/c1-5-20(28)22-15(9-11-26-4)12-19-18-7-6-16-13-17(27)8-10-24(16,2)23(18)21(29)14-25(19,22)3/h8,10,13,15,18-19,21-23,26,29H,5-7,9,11-12,14H2,1-4H3.
What are the key properties of 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 399.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123249971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).