(9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C22H30O5 — CID 54363057

IUPAC(9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC3=CC(=O)C=C[C@]3(C)[C@H]1C(O)C[C@@]1(C)[C@H]2CC[C@]1(O)C(=O)CO
InChIInChI=1S/C22H30O5/c1-19-8-5-14(24)10-13(19)4-7-20(2)16-6-9-22(27,17(26)12-23)21(16,3)11-15(25)18(19)20/h5,8,10,15-16,18,23,25,27H,4,6-7,9,11-12H2,1-3H3/t15?,16-,18+,19-,20?,21-,22-/m0/s1
InChIKeyUNVYUAPPXMOICN-XUGDNYPJSA-N
MW374.48 g/mol
LogP1.95
Rot. Bonds2

About (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 54363057) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID54363057
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC3=CC(=O)C=C[C@]3(C)[C@H]1C(O)C[C@@]1(C)[C@H]2CC[C@]1(O)C(=O)CO
InChIInChI=1S/C22H30O5/c1-19-8-5-14(24)10-13(19)4-7-20(2)16-6-9-22(27,17(26)12-23)21(16,3)11-15(25)18(19)20/h5,8,10,15-16,18,23,25,27H,4,6-7,9,11-12H2,1-3H3/t15?,16-,18+,19-,20?,21-,22-/m0/s1
InChIKeyUNVYUAPPXMOICN-XUGDNYPJSA-N
XLogP1.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 54363057) is (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC12CCC3=CC(=O)C=C[C@]3(C)[C@H]1C(O)C[C@@]1(C)[C@H]2CC[C@]1(O)C(=O)CO.
What is the InChIKey of (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UNVYUAPPXMOICN-XUGDNYPJSA-N. The full InChI is InChI=1S/C22H30O5/c1-19-8-5-14(24)10-13(19)4-7-20(2)16-6-9-22(27,17(26)12-23)21(16,3)11-15(25)18(19)20/h5,8,10,15-16,18,23,25,27H,4,6-7,9,11-12H2,1-3H3/t15?,16-,18+,19-,20?,21-,22-/m0/s1.
What are the key properties of (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 374.48 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-8,10,13-trimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54363057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).