[4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate

C41H66O6 — CID 134246112

About [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate

[4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246112) has the molecular formula C41H66O6 and a molecular weight of 654.97 g/mol. Its IUPAC name is [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246112
• Molecular Formula: C41H66O6
• Molecular Weight: 654.97 g/mol
• Exact Mass: 654.49
• IUPAC Name: [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C[C@H](CCCC(C)C)[C@H]1CCC2C3CCC4C[C@@H](OCCC(COC(=O)C(=C)C)COC(=O)C(=C)CO)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C41H66O6/c1-9-31(12-10-11-27(2)3)35-15-16-36-34-14-13-32-23-33(17-20-40(32,7)37(34)18-21-41(35,36)8)45-22-19-30(25-46-38(43)28(4)5)26-47-39(44)29(6)24-42/h9,27,30-37,42H,1,4,6,10-26H2,2-3,5,7-8H3/t30?,31-,32?,33+,34?,35-,36?,37?,40+,41-/m1/s1
• InChIKey: BEBCMMJYIPFXSK-IOMNTKRJSA-N
• XLogP: 8.88
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.97
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246112) is [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate is C=C[C@H](CCCC(C)C)[C@H]1CCC2C3CCC4C[C@@H](OCCC(COC(=O)C(=C)C)COC(=O)C(=C)CO)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is BEBCMMJYIPFXSK-IOMNTKRJSA-N. The full InChI is InChI=1S/C41H66O6/c1-9-31(12-10-11-27(2)3)35-15-16-36-34-14-13-32-23-33(17-20-40(32,7)37(34)18-21-41(35,36)8)45-22-19-30(25-46-38(43)28(4)5)26-47-39(44)29(6)24-42/h9,27,30-37,42H,1,4,6,10-26H2,2-3,5,7-8H3/t30?,31-,32?,33+,34?,35-,36?,37?,40+,41-/m1/s1.

What are the key properties of [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate?

[4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 654.97 g/mol, XLogP of 8.88, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(3S)-7-methyloct-1-en-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).