11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C27H40O5 — CID 123526415

IUPAC11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCCC(C)OC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(C)C(=O)CO
InChIInChI=1S/C27H40O5/c1-6-7-16(2)32-23-13-20-19-9-8-17-12-18(29)10-11-25(17,3)24(19)21(30)14-26(20,4)27(23,5)22(31)15-28/h10-12,16,19-21,23-24,28,30H,6-9,13-15H2,1-5H3
InChIKeyNUASMJNUKCPURQ-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.02
Rot. Bonds6

About 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 123526415) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID123526415
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCCC(C)OC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(C)C(=O)CO
InChIInChI=1S/C27H40O5/c1-6-7-16(2)32-23-13-20-19-9-8-17-12-18(29)10-11-25(17,3)24(19)21(30)14-26(20,4)27(23,5)22(31)15-28/h10-12,16,19-21,23-24,28,30H,6-9,13-15H2,1-5H3
InChIKeyNUASMJNUKCPURQ-UHFFFAOYSA-N
XLogP4.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 42619747
(10R,13S)-11-hydroxy-17-(2-hydroxyacetyl)-16,17-dimethoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 158223991
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70822228
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18657711
(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;methyl (8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 130404429
(1R,2S,4R,8S,9S,11S,12R,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 26604448
(1R,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51892886
(1S,2S,4S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 12882258

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 123526415) is 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCCC(C)OC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(C)C(=O)CO.
What is the InChIKey of 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NUASMJNUKCPURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-6-7-16(2)32-23-13-20-19-9-8-17-12-18(29)10-11-25(17,3)24(19)21(30)14-26(20,4)27(23,5)22(31)15-28/h10-12,16,19-21,23-24,28,30H,6-9,13-15H2,1-5H3.
What are the key properties of 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 444.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123526415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).