(3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C23H34O4 — CID 11516313

IUPAC(3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOCCOCO[C@H]1CC[C@]2(C)C(=CC=C3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C23H34O4/c1-22-10-8-17(27-15-26-13-12-25-3)14-16(22)4-5-18-19-6-7-21(24)23(19,2)11-9-20(18)22/h4-5,17,19-20H,6-15H2,1-3H3/t17-,19-,20+,22+,23-/m0/s1
InChIKeyVJTKBAKEWLKERM-OBFXIHLUSA-N
MW374.52 g/mol
LogP4.44
Rot. Bonds6

About (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11516313) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID11516313
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOCCOCO[C@H]1CC[C@]2(C)C(=CC=C3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C23H34O4/c1-22-10-8-17(27-15-26-13-12-25-3)14-16(22)4-5-18-19-6-7-21(24)23(19,2)11-9-20(18)22/h4-5,17,19-20H,6-15H2,1-3H3/t17-,19-,20+,22+,23-/m0/s1
InChIKeyVJTKBAKEWLKERM-OBFXIHLUSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.44
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 (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 11516313) is (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is COCCOCO[C@H]1CC[C@]2(C)C(=CC=C3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is VJTKBAKEWLKERM-OBFXIHLUSA-N. The full InChI is InChI=1S/C23H34O4/c1-22-10-8-17(27-15-26-13-12-25-3)14-16(22)4-5-18-19-6-7-21(24)23(19,2)11-9-20(18)22/h4-5,17,19-20H,6-15H2,1-3H3/t17-,19-,20+,22+,23-/m0/s1.
What are the key properties of (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 374.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11516313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).