sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate

C29H45NaO5 — CID 71315211

About sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate

sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate (PubChem CID 71315211) has the molecular formula C29H45NaO5 and a molecular weight of 496.66 g/mol. Its IUPAC name is sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate.

Molecular Properties

• Compound Name: sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate
• PubChem CID: 71315211
• Molecular Formula: C29H45NaO5
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.32
• IUPAC Name: sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate
• SMILES: CC(C)=CCC/C(C(=O)[O-])=C1/[C@@H](O)C[C@@]2(C)[C@H]1CC(O)[C@H]1[C@@]3(C)CCC(O)[C@@H](C)[C@@H]3CC[C@@]12C.[Na+]
• InChI: InChI=1S/C29H46O5.Na/c1-16(2)8-7-9-18(26(33)34)24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)32;/h8,17,19-23,25,30-32H,7,9-15H2,1-6H3,(H,33,34);/q;+1/p-1/b24-18-;/t17-,19-,20-,21?,22?,23-,25-,27-,28-,29-;/m0./s1
• InChIKey: JEYUBRGRWBRNNN-GFFQJFARSA-M
• XLogP: 0.76
• TPSA: 100.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
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 sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate?

The IUPAC name of sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate (CID 71315211) is sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate.

What is the SMILES notation for sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate?

The canonical SMILES for sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate is CC(C)=CCC/C(C(=O)[O-])=C1/[C@@H](O)C[C@@]2(C)[C@H]1CC(O)[C@H]1[C@@]3(C)CCC(O)[C@@H](C)[C@@H]3CC[C@@]12C.[Na+].

What is the InChIKey of sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate?

The InChIKey is JEYUBRGRWBRNNN-GFFQJFARSA-M. The full InChI is InChI=1S/C29H46O5.Na/c1-16(2)8-7-9-18(26(33)34)24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)32;/h8,17,19-23,25,30-32H,7,9-15H2,1-6H3,(H,33,34);/q;+1/p-1/b24-18-;/t17-,19-,20-,21?,22?,23-,25-,27-,28-,29-;/m0./s1.

What are the key properties of sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate?

sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate has a molecular weight of 496.66 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2Z)-6-methyl-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoate is sourced from PubChem (CID 71315211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).