(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C29H44O5 — CID 163694808

IUPAC(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CCC1C2C(C2(O)CCCCCCC2)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO
InChIInChI=1S/C29H44O5/c1-26-14-10-20(31)16-19(26)8-9-21-22-11-15-29(34,24(32)18-30)27(22,2)17-23(25(21)26)28(33)12-6-4-3-5-7-13-28/h16,21-23,25,30,33-34H,3-15,17-18H2,1-2H3/t21?,22?,23?,25?,26-,27-,29-/m0/s1
InChIKeyJWBCHCOFYGKHRZ-QSPCKATASA-N
MW472.67 g/mol
LogP4.51
Rot. Bonds3

About (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 163694808) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID163694808
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CCC1C2C(C2(O)CCCCCCC2)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO
InChIInChI=1S/C29H44O5/c1-26-14-10-20(31)16-19(26)8-9-21-22-11-15-29(34,24(32)18-30)27(22,2)17-23(25(21)26)28(33)12-6-4-3-5-7-13-28/h16,21-23,25,30,33-34H,3-15,17-18H2,1-2H3/t21?,22?,23?,25?,26-,27-,29-/m0/s1
InChIKeyJWBCHCOFYGKHRZ-QSPCKATASA-N
XLogP4.51
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 66615675
acetic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one)
CID 68514284
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;2-hydroxypropanoic acid
CID 66881911
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;guanidine
CID 70152290
[(8S,9R,10R,11R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162842520
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
1-amino-2-methylpropan-2-ol;copper;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174921190
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 163694808) is (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CCC1C2C(C2(O)CCCCCCC2)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO.
What is the InChIKey of (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JWBCHCOFYGKHRZ-QSPCKATASA-N. The full InChI is InChI=1S/C29H44O5/c1-26-14-10-20(31)16-19(26)8-9-21-22-11-15-29(34,24(32)18-30)27(22,2)17-23(25(21)26)28(33)12-6-4-3-5-7-13-28/h16,21-23,25,30,33-34H,3-15,17-18H2,1-2H3/t21?,22?,23?,25?,26-,27-,29-/m0/s1.
What are the key properties of (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 472.67 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-11-(1-hydroxycyclooctyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163694808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).