2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one

C29H40O5 — CID 5316310

IUPAC2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCOCC1=C(C)CC(C(CO)C2CCC3C4CC=C5CC=CC(=O)[C@]5(C)C4CC[C@]23C)OC1=O
InChIInChI=1S/C29H40O5/c1-17-14-25(34-27(32)21(17)16-33-4)20(15-30)23-11-10-22-19-9-8-18-6-5-7-26(31)29(18,3)24(19)12-13-28(22,23)2/h5,7-8,19-20,22-25,30H,6,9-16H2,1-4H3/t19?,20?,22?,23?,24?,25?,28-,29-/m0/s1
InChIKeyIJXBMSZEDRDWOR-UCQVJLHTSA-N
MW468.63 g/mol
LogP4.80
Rot. Bonds5

About 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one

2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one (PubChem CID 5316310) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID5316310
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCOCC1=C(C)CC(C(CO)C2CCC3C4CC=C5CC=CC(=O)[C@]5(C)C4CC[C@]23C)OC1=O
InChIInChI=1S/C29H40O5/c1-17-14-25(34-27(32)21(17)16-33-4)20(15-30)23-11-10-22-19-9-8-18-6-5-7-26(31)29(18,3)24(19)12-13-28(22,23)2/h5,7-8,19-20,22-25,30H,6,9-16H2,1-4H3/t19?,20?,22?,23?,24?,25?,28-,29-/m0/s1
InChIKeyIJXBMSZEDRDWOR-UCQVJLHTSA-N
XLogP4.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one (CID 5316310) is 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one is COCC1=C(C)CC(C(CO)C2CCC3C4CC=C5CC=CC(=O)[C@]5(C)C4CC[C@]23C)OC1=O.
What is the InChIKey of 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is IJXBMSZEDRDWOR-UCQVJLHTSA-N. The full InChI is InChI=1S/C29H40O5/c1-17-14-25(34-27(32)21(17)16-33-4)20(15-30)23-11-10-22-19-9-8-18-6-5-7-26(31)29(18,3)24(19)12-13-28(22,23)2/h5,7-8,19-20,22-25,30H,6,9-16H2,1-4H3/t19?,20?,22?,23?,24?,25?,28-,29-/m0/s1.
What are the key properties of 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one?
2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 468.63 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 5316310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).