methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate

C28H42O4 — CID 144728605

About methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate

methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate (PubChem CID 144728605) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate.

Molecular Properties

• Compound Name: methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate
• PubChem CID: 144728605
• Molecular Formula: C28H42O4
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.31
• IUPAC Name: methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate
• SMILES: C=C[C@H](CCC(=O)OC)[C@H]1CCC2C3CC=C4CC(OC(C)=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C28H42O4/c1-6-19(7-12-26(30)31-5)23-10-11-24-22-9-8-20-17-21(32-18(2)29)13-15-27(20,3)25(22)14-16-28(23,24)4/h6,8,19,21-25H,1,7,9-17H2,2-5H3/t19-,21?,22?,23-,24?,25?,27+,28-/m1/s1
• InChIKey: NWTOBNZIPWCEGS-AWEQCRHCSA-N
• XLogP: 6.25
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate?

The IUPAC name of methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate (CID 144728605) is methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate.

What is the SMILES notation for methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate?

The canonical SMILES for methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate is C=C[C@H](CCC(=O)OC)[C@H]1CCC2C3CC=C4CC(OC(C)=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate?

The InChIKey is NWTOBNZIPWCEGS-AWEQCRHCSA-N. The full InChI is InChI=1S/C28H42O4/c1-6-19(7-12-26(30)31-5)23-10-11-24-22-9-8-20-17-21(32-18(2)29)13-15-27(20,3)25(22)14-16-28(23,24)4/h6,8,19,21-25H,1,7,9-17H2,2-5H3/t19-,21?,22?,23-,24?,25?,27+,28-/m1/s1.

What are the key properties of methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate?

methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate has a molecular weight of 442.64 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(10R,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-5-enoate is sourced from PubChem (CID 144728605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).