[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate

C25H32O5 — CID 138469292

IUPAC[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
SMILESCC12CCC(OC=O)C=C1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
InChIInChI=1S/C25H32O5/c1-23-10-7-18(30-15-26)13-17(23)4-5-21-20(23)8-11-24(2)19(9-12-25(21,24)28)16-3-6-22(27)29-14-16/h3,6,13-15,18-21,28H,4-5,7-12H2,1-2H3
InChIKeyZYQAZAKJFWHFSP-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.34
Rot. Bonds3

About [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate

[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate (PubChem CID 138469292) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

Compound Name[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
PubChem CID138469292
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
SMILESCC12CCC(OC=O)C=C1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
InChIInChI=1S/C25H32O5/c1-23-10-7-18(30-15-26)13-17(23)4-5-21-20(23)8-11-24(2)19(9-12-25(21,24)28)16-3-6-22(27)29-14-16/h3,6,13-15,18-21,28H,4-5,7-12H2,1-2H3
InChIKeyZYQAZAKJFWHFSP-UHFFFAOYSA-N
XLogP4.34
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate?
The IUPAC name of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate (CID 138469292) is [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate.
What is the SMILES notation for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate?
The canonical SMILES for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate is CC12CCC(OC=O)C=C1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O.
What is the InChIKey of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate?
The InChIKey is ZYQAZAKJFWHFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-23-10-7-18(30-15-26)13-17(23)4-5-21-20(23)8-11-24(2)19(9-12-25(21,24)28)16-3-6-22(27)29-14-16/h3,6,13-15,18-21,28H,4-5,7-12H2,1-2H3.
What are the key properties of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate?
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 412.53 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 138469292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).