(8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H30O4 — CID 141398824

IUPAC(8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOCOC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O4/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-11-15(22)7-10-21(14,18)12-25-13-24-2/h11,16-18H,3-10,12-13H2,1-2H3/t16-,17-,18-,20-,21+/m0/s1
InChIKeyRSZXTXDXSLVUDQ-OAGDOXAWSA-N
MW346.47 g/mol
LogP3.69
Rot. Bonds4

About (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 141398824) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID141398824
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOCOC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O4/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-11-15(22)7-10-21(14,18)12-25-13-24-2/h11,16-18H,3-10,12-13H2,1-2H3/t16-,17-,18-,20-,21+/m0/s1
InChIKeyRSZXTXDXSLVUDQ-OAGDOXAWSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.69
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,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 141398824) is (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is COCOC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is RSZXTXDXSLVUDQ-OAGDOXAWSA-N. The full InChI is InChI=1S/C21H30O4/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-11-15(22)7-10-21(14,18)12-25-13-24-2/h11,16-18H,3-10,12-13H2,1-2H3/t16-,17-,18-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 346.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 141398824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).