[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate

C26H38O4 — CID 177108058

IUPAC[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
SMILESCCC(=O)Oc1c(C(C)C)cc2c(c1OC(=O)CC)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C26H38O4/c1-8-20(27)29-23-18(16(3)4)15-17-11-12-19-25(5,6)13-10-14-26(19,7)22(17)24(23)30-21(28)9-2/h15-16,19H,8-14H2,1-7H3/t19-,26-/m0/s1
InChIKeyODRARVBHZMHISI-SIBVEZHUSA-N
MW414.59 g/mol
LogP6.47
Rot. Bonds5

About [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate

[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate (PubChem CID 177108058) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate.

Molecular Properties

Compound Name[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
PubChem CID177108058
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
SMILESCCC(=O)Oc1c(C(C)C)cc2c(c1OC(=O)CC)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C26H38O4/c1-8-20(27)29-23-18(16(3)4)15-17-11-12-19-25(5,6)13-10-14-26(19,7)22(17)24(23)30-21(28)9-2/h15-16,19H,8-14H2,1-7H3/t19-,26-/m0/s1
InChIKeyODRARVBHZMHISI-SIBVEZHUSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate?
The IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate (CID 177108058) is [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate.
What is the SMILES notation for [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate?
The canonical SMILES for [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate is CCC(=O)Oc1c(C(C)C)cc2c(c1OC(=O)CC)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate?
The InChIKey is ODRARVBHZMHISI-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H38O4/c1-8-20(27)29-23-18(16(3)4)15-17-11-12-19-25(5,6)13-10-14-26(19,7)22(17)24(23)30-21(28)9-2/h15-16,19H,8-14H2,1-7H3/t19-,26-/m0/s1.
What are the key properties of [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate?
[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate has a molecular weight of 414.59 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate is sourced from PubChem (CID 177108058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).