(E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol

C27H42O3 — CID 5379351

About (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol

(E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol (PubChem CID 5379351) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol.

Molecular Properties

• Compound Name: (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol
• PubChem CID: 5379351
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol
• SMILES: C/C=C/C(O)C(C)C1CCC2C3=CC=C4CC(OCOC)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H42O3/c1-6-7-25(28)18(2)22-10-11-23-21-9-8-19-16-20(30-17-29-5)12-14-26(19,3)24(21)13-15-27(22,23)4/h6-9,18,20,22-25,28H,10-17H2,1-5H3/b7-6+
• InChIKey: SZOCXHWISLUBPP-VOTSOKGWSA-N
• XLogP: 6.05
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol?

The IUPAC name of (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol (CID 5379351) is (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol.

What is the SMILES notation for (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol?

The canonical SMILES for (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol is C/C=C/C(O)C(C)C1CCC2C3=CC=C4CC(OCOC)CCC4(C)C3CCC21C.

What is the InChIKey of (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol?

The InChIKey is SZOCXHWISLUBPP-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H42O3/c1-6-7-25(28)18(2)22-10-11-23-21-9-8-19-16-20(30-17-29-5)12-14-26(19,3)24(21)13-15-27(22,23)4/h6-9,18,20,22-25,28H,10-17H2,1-5H3/b7-6+.

What are the key properties of (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol?

(E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol has a molecular weight of 414.63 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-ol is sourced from PubChem (CID 5379351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).