(3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C22H34O3 — CID 146522529

IUPAC(3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCOC[C@@]1(O)CC[C@]2(C)C3=CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C22H34O3/c1-4-25-14-22(24)12-11-20(2)15(13-22)5-6-16-17-7-8-19(23)21(17,3)10-9-18(16)20/h9,15-17,24H,4-8,10-14H2,1-3H3/t15-,16-,17-,20-,21-,22+/m0/s1
InChIKeyQTCMYGNNVDRNTQ-DGFKWQBSSA-N
MW346.51 g/mol
LogP4.29
Rot. Bonds3

About (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 146522529) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID146522529
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCOC[C@@]1(O)CC[C@]2(C)C3=CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C22H34O3/c1-4-25-14-22(24)12-11-20(2)15(13-22)5-6-16-17-7-8-19(23)21(17,3)10-9-18(16)20/h9,15-17,24H,4-8,10-14H2,1-3H3/t15-,16-,17-,20-,21-,22+/m0/s1
InChIKeyQTCMYGNNVDRNTQ-DGFKWQBSSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 146522529) is (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CCOC[C@@]1(O)CC[C@]2(C)C3=CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@H]2C1.
What is the InChIKey of (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is QTCMYGNNVDRNTQ-DGFKWQBSSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-25-14-22(24)12-11-20(2)15(13-22)5-6-16-17-7-8-19(23)21(17,3)10-9-18(16)20/h9,15-17,24H,4-8,10-14H2,1-3H3/t15-,16-,17-,20-,21-,22+/m0/s1.
What are the key properties of (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 346.51 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 146522529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).