methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

C27H38O5 — CID 129082802

About methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate (PubChem CID 129082802) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate.

Molecular Properties

• Compound Name: methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
• PubChem CID: 129082802
• Molecular Formula: C27H38O5
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.27
• IUPAC Name: methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
• SMILES: COC(=O)/C=C/[C@@H](C)C1=CCC2C3CCC4C[C@@H](OC(C)=O)CC[C@]4(C)C3C(=O)C[C@]12C
• InChI: InChI=1S/C27H38O5/c1-16(6-11-24(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)25(20)23(29)15-27(21,22)4/h6,9,11,16,18-20,22,25H,7-8,10,12-15H2,1-5H3/b11-6+/t16-,18?,19+,20?,22?,25?,26+,27-/m1/s1
• InChIKey: WDJPYKRVPSQQPC-JSHKLCQRSA-N
• XLogP: 5.04
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?

The IUPAC name of methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate (CID 129082802) is methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate.

What is the SMILES notation for methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?

The canonical SMILES for methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate is COC(=O)/C=C/[C@@H](C)C1=CCC2C3CCC4C[C@@H](OC(C)=O)CC[C@]4(C)C3C(=O)C[C@]12C.

What is the InChIKey of methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?

The InChIKey is WDJPYKRVPSQQPC-JSHKLCQRSA-N. The full InChI is InChI=1S/C27H38O5/c1-16(6-11-24(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)25(20)23(29)15-27(21,22)4/h6,9,11,16,18-20,22,25H,7-8,10,12-15H2,1-5H3/b11-6+/t16-,18?,19+,20?,22?,25?,26+,27-/m1/s1.

What are the key properties of methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?

methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate has a molecular weight of 442.60 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate is sourced from PubChem (CID 129082802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).