(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C23H34O4 — CID 22812362

IUPAC(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCOCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H34O4/c1-4-26-14-27-23(15(2)24)12-10-21-20-7-5-16-13-17(25)6-8-18(16)19(20)9-11-22(21,23)3/h13,18-21H,4-12,14H2,1-3H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyIKHPLFQWVSWIST-GOMYTPFNSA-N
MW374.52 g/mol
LogP4.47
Rot. Bonds5

About (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22812362) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID22812362
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCOCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H34O4/c1-4-26-14-27-23(15(2)24)12-10-21-20-7-5-16-13-17(25)6-8-18(16)19(20)9-11-22(21,23)3/h13,18-21H,4-12,14H2,1-3H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyIKHPLFQWVSWIST-GOMYTPFNSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22812363
[(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 125125624
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
[(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate
CID 44631954
[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213187
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 22812362) is (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CCOCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IKHPLFQWVSWIST-GOMYTPFNSA-N. The full InChI is InChI=1S/C23H34O4/c1-4-26-14-27-23(15(2)24)12-10-21-20-7-5-16-13-17(25)6-8-18(16)19(20)9-11-22(21,23)3/h13,18-21H,4-12,14H2,1-3H3/t18-,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 374.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22812362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).