[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate

C27H36O5 — CID 139600594

IUPAC[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C
InChIInChI=1S/C27H36O5/c1-5-6-7-24(31)32-27(23(30)16-28)17(2)14-22-20-9-8-18-15-19(29)10-12-25(18,3)21(20)11-13-26(22,27)4/h10-12,15,17,20,22,28H,5-9,13-14,16H2,1-4H3
InChIKeyHMWBLDMZUXMBDQ-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.49
Rot. Bonds6

About [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate

[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 139600594) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

Compound Name[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
PubChem CID139600594
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C
InChIInChI=1S/C27H36O5/c1-5-6-7-24(31)32-27(23(30)16-28)17(2)14-22-20-9-8-18-15-19(29)10-12-25(18,3)21(20)11-13-26(22,27)4/h10-12,15,17,20,22,28H,5-9,13-14,16H2,1-4H3
InChIKeyHMWBLDMZUXMBDQ-UHFFFAOYSA-N
XLogP4.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(8S,10S,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70502630
(8S,10S,13S,14S,16S,17R)-16-butyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22788626
[(11S,16S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 12877435
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 76973521
(8S,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11036147
[2-[(10R,13R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 176540299
[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70503067
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70542469
(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 139628702
(10S,13S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-propanoyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-propanoyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157435955
[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 125181195
[2-[(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxopentanoate;[2-[(10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxopentanoate;[2-[(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;[2-[(10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate
CID 159664018

Frequently Asked Questions

What is the IUPAC name of [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The IUPAC name of [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate (CID 139600594) is [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate.
What is the SMILES notation for [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The canonical SMILES for [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate is CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C.
What is the InChIKey of [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The InChIKey is HMWBLDMZUXMBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5/c1-5-6-7-24(31)32-27(23(30)16-28)17(2)14-22-20-9-8-18-15-19(29)10-12-25(18,3)21(20)11-13-26(22,27)4/h10-12,15,17,20,22,28H,5-9,13-14,16H2,1-4H3.
What are the key properties of [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate?
[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 440.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 139600594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).