2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid

C22H34O2 — CID 118938607

About 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid

2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid (PubChem CID 118938607) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid
• PubChem CID: 118938607
• Molecular Formula: C22H34O2
• Molecular Weight: 330.51 g/mol
• Exact Mass: 330.26
• IUPAC Name: 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid
• SMILES: CC(=CC1CCC2C(CCC3C2CC[C@]2(C)CCCC32)C1)C(=O)O
• InChI: InChI=1S/C22H34O2/c1-14(21(23)24)12-15-5-7-17-16(13-15)6-8-19-18(17)9-11-22(2)10-3-4-20(19)22/h12,15-20H,3-11,13H2,1-2H3,(H,23,24)/t15?,16?,17?,18?,19?,20?,22-/m0/s1
• InChIKey: RVVSVWKCGMQKOA-JHIOLDQKSA-N
• XLogP: 5.68
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid?

The IUPAC name of 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid (CID 118938607) is 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid.

What is the SMILES notation for 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid?

The canonical SMILES for 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid is CC(=CC1CCC2C(CCC3C2CC[C@]2(C)CCCC32)C1)C(=O)O.

What is the InChIKey of 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid?

The InChIKey is RVVSVWKCGMQKOA-JHIOLDQKSA-N. The full InChI is InChI=1S/C22H34O2/c1-14(21(23)24)12-15-5-7-17-16(13-15)6-8-19-18(17)9-11-22(2)10-3-4-20(19)22/h12,15-20H,3-11,13H2,1-2H3,(H,23,24)/t15?,16?,17?,18?,19?,20?,22-/m0/s1.

What are the key properties of 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid?

2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid has a molecular weight of 330.51 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid is sourced from PubChem (CID 118938607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).