(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one

C21H30O3 — CID 11324982

IUPAC(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]32)C1
InChIInChI=1S/C21H30O3/c1-20-10-8-15(24-13-23-3)12-14(20)4-5-16-17-6-7-19(22)21(17,2)11-9-18(16)20/h4,6-7,15-18H,5,8-13H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyOOSUZPCPUJZZLQ-ZKHIMWLXSA-N
MW330.47 g/mol
LogP4.28
Rot. Bonds3

About (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11324982) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID11324982
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]32)C1
InChIInChI=1S/C21H30O3/c1-20-10-8-15(24-13-23-3)12-14(20)4-5-16-17-6-7-19(22)21(17,2)11-9-18(16)20/h4,6-7,15-18H,5,8-13H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyOOSUZPCPUJZZLQ-ZKHIMWLXSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one (CID 11324982) is (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one is COCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OOSUZPCPUJZZLQ-ZKHIMWLXSA-N. The full InChI is InChI=1S/C21H30O3/c1-20-10-8-15(24-13-23-3)12-14(20)4-5-16-17-6-7-19(22)21(17,2)11-9-18(16)20/h4,6-7,15-18H,5,8-13H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 330.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11324982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).