propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate

C24H34O5 — CID 158298728

IUPACpropan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(C)OC(=O)[C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C24H34O5/c1-13(2)29-21(27)24(28)14(3)10-18-17-7-6-15-11-16(25)8-9-22(15,4)20(17)19(26)12-23(18,24)5/h8-9,11,13-14,17-20,26,28H,6-7,10,12H2,1-5H3/t14-,17?,18?,19?,20?,22+,23+,24+/m1/s1
InChIKeyOQQNNCIGPGEVGU-ORALUTQESA-N
MW402.53 g/mol
LogP3.19
Rot. Bonds2

About propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate

propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 158298728) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID158298728
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Namepropan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(C)OC(=O)[C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C24H34O5/c1-13(2)29-21(27)24(28)14(3)10-18-17-7-6-15-11-16(25)8-9-22(15,4)20(17)19(26)12-23(18,24)5/h8-9,11,13-14,17-20,26,28H,6-7,10,12H2,1-5H3/t14-,17?,18?,19?,20?,22+,23+,24+/m1/s1
InChIKeyOQQNNCIGPGEVGU-ORALUTQESA-N
XLogP3.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

(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,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
propan-2-yl 11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 20612642
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70400970
3-hydroxy-1-[(8S,9S,10R,13S,14S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]butane-1,2-dione
CID 57159062
[2-oxo-2-[(10R,11S,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylpropanoate
CID 24965328
(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
(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793893
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-[(6-methyl-2-pyridinyl)sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57396603

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate (CID 158298728) is propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate is CC(C)OC(=O)[C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is OQQNNCIGPGEVGU-ORALUTQESA-N. The full InChI is InChI=1S/C24H34O5/c1-13(2)29-21(27)24(28)14(3)10-18-17-7-6-15-11-16(25)8-9-22(15,4)20(17)19(26)12-23(18,24)5/h8-9,11,13-14,17-20,26,28H,6-7,10,12H2,1-5H3/t14-,17?,18?,19?,20?,22+,23+,24+/m1/s1.
What are the key properties of propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 402.53 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 158298728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).