[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate

C30H41NO5 — CID 66777205

IUPAC[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate
SMILESCC12CCC3C(CCC4CC(OC(=O)CN5CCC(O)C5)CCC43C)C1=CCC2c1ccc(=O)oc1
InChIInChI=1S/C30H41NO5/c1-29-12-9-22(36-28(34)17-31-14-11-21(32)16-31)15-20(29)4-5-23-25-7-6-24(19-3-8-27(33)35-18-19)30(25,2)13-10-26(23)29/h3,7-8,18,20-24,26,32H,4-6,9-17H2,1-2H3
InChIKeyLDSMMRFJYMBBJG-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.66
Rot. Bonds4

About [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate

[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate (PubChem CID 66777205) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate.

Molecular Properties

Compound Name[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate
PubChem CID66777205
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate
SMILESCC12CCC3C(CCC4CC(OC(=O)CN5CCC(O)C5)CCC43C)C1=CCC2c1ccc(=O)oc1
InChIInChI=1S/C30H41NO5/c1-29-12-9-22(36-28(34)17-31-14-11-21(32)16-31)15-20(29)4-5-23-25-7-6-24(19-3-8-27(33)35-18-19)30(25,2)13-10-26(23)29/h3,7-8,18,20-24,26,32H,4-6,9-17H2,1-2H3
InChIKeyLDSMMRFJYMBBJG-UHFFFAOYSA-N
XLogP4.66
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate?
The IUPAC name of [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate (CID 66777205) is [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate.
What is the SMILES notation for [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate?
The canonical SMILES for [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate is CC12CCC3C(CCC4CC(OC(=O)CN5CCC(O)C5)CCC43C)C1=CCC2c1ccc(=O)oc1.
What is the InChIKey of [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate?
The InChIKey is LDSMMRFJYMBBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5/c1-29-12-9-22(36-28(34)17-31-14-11-21(32)16-31)15-20(29)4-5-23-25-7-6-24(19-3-8-27(33)35-18-19)30(25,2)13-10-26(23)29/h3,7-8,18,20-24,26,32H,4-6,9-17H2,1-2H3.
What are the key properties of [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate?
[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate has a molecular weight of 495.66 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate is sourced from PubChem (CID 66777205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).