(10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one

C22H34O4 — CID 91393917

IUPAC(10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
SMILESCC1C(O)CC[C@]2(C)C3=C(C(=O)CC12)[C@@H]1CC[C@](O)(C(C)O)[C@@]1(C)CC3
InChIInChI=1S/C22H34O4/c1-12-16-11-18(25)19-14(20(16,3)8-7-17(12)24)5-9-21(4)15(19)6-10-22(21,26)13(2)23/h12-13,15-17,23-24,26H,5-11H2,1-4H3/t12?,13?,15-,16?,17?,20+,21-,22-/m0/s1
InChIKeyMHAYDOHKEQXCEG-XSVZMWQCSA-N
MW362.51 g/mol
LogP2.99
Rot. Bonds1

About (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one

(10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one (PubChem CID 91393917) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
PubChem CID91393917
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
SMILESCC1C(O)CC[C@]2(C)C3=C(C(=O)CC12)[C@@H]1CC[C@](O)(C(C)O)[C@@]1(C)CC3
InChIInChI=1S/C22H34O4/c1-12-16-11-18(25)19-14(20(16,3)8-7-17(12)24)5-9-21(4)15(19)6-10-22(21,26)13(2)23/h12-13,15-17,23-24,26H,5-11H2,1-4H3/t12?,13?,15-,16?,17?,20+,21-,22-/m0/s1
InChIKeyMHAYDOHKEQXCEG-XSVZMWQCSA-N
XLogP2.99
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The IUPAC name of (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one (CID 91393917) is (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The canonical SMILES for (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one is CC1C(O)CC[C@]2(C)C3=C(C(=O)CC12)[C@@H]1CC[C@](O)(C(C)O)[C@@]1(C)CC3.
What is the InChIKey of (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The InChIKey is MHAYDOHKEQXCEG-XSVZMWQCSA-N. The full InChI is InChI=1S/C22H34O4/c1-12-16-11-18(25)19-14(20(16,3)8-7-17(12)24)5-9-21(4)15(19)6-10-22(21,26)13(2)23/h12-13,15-17,23-24,26H,5-11H2,1-4H3/t12?,13?,15-,16?,17?,20+,21-,22-/m0/s1.
What are the key properties of (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one?
(10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one has a molecular weight of 362.51 g/mol, XLogP of 2.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 91393917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).