(8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C22H32O3 — CID 18446510

IUPAC(8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(C1OCCCO1)CC4
InChIInChI=1S/C22H32O3/c1-22-10-9-17-16-5-4-15(21-24-11-2-12-25-21)13-14(16)3-6-18(17)19(22)7-8-20(22)23/h15,17-19,21H,2-13H2,1H3/t15?,17-,18-,19+,22+/m1/s1
InChIKeyDQDSZEDLPJARSR-JFHCFXGKSA-N
MW344.50 g/mol
LogP4.65
Rot. Bonds1

About (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 18446510) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID18446510
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(C1OCCCO1)CC4
InChIInChI=1S/C22H32O3/c1-22-10-9-17-16-5-4-15(21-24-11-2-12-25-21)13-14(16)3-6-18(17)19(22)7-8-20(22)23/h15,17-19,21H,2-13H2,1H3/t15?,17-,18-,19+,22+/m1/s1
InChIKeyDQDSZEDLPJARSR-JFHCFXGKSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 18446510) is (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(C1OCCCO1)CC4.
What is the InChIKey of (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DQDSZEDLPJARSR-JFHCFXGKSA-N. The full InChI is InChI=1S/C22H32O3/c1-22-10-9-17-16-5-4-15(21-24-11-2-12-25-21)13-14(16)3-6-18(17)19(22)7-8-20(22)23/h15,17-19,21H,2-13H2,1H3/t15?,17-,18-,19+,22+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 344.50 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 18446510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).