[4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C37H60O7 — CID 85202365

IUPAC[4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O)C2O)C1(C)CC3
InChIInChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3
InChIKeySBGVGAGMQOZWRL-UHFFFAOYSA-N
MW616.88 g/mol
LogP6.49
Rot. Bonds8

About [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 85202365) has the molecular formula C37H60O7 and a molecular weight of 616.88 g/mol. Its IUPAC name is [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID85202365
Molecular FormulaC37H60O7
Molecular Weight616.88 g/mol
Exact Mass616.43
IUPAC Name[4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O)C2O)C1(C)CC3
InChIInChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3
InChIKeySBGVGAGMQOZWRL-UHFFFAOYSA-N
XLogP6.49
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 85202365) is [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)COC2OCC(O)C(O)C2O)C1(C)CC3.
What is the InChIKey of [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SBGVGAGMQOZWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3.
What are the key properties of [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 616.88 g/mol, XLogP of 6.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 85202365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).