(3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid

C30H45ClO3 — CID 56653405

About (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid

(3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid (PubChem CID 56653405) has the molecular formula C30H45ClO3 and a molecular weight of 489.14 g/mol. Its IUPAC name is (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid
• PubChem CID: 56653405
• Molecular Formula: C30H45ClO3
• Molecular Weight: 489.14 g/mol
• Exact Mass: 488.31
• IUPAC Name: (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid
• SMILES: C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(Cl)=C4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@H]1C
• InChI: InChI=1S/C30H45ClO3/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-23,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21?,22-,23?,26-,27+,28-,29-,30-/m1/s1
• InChIKey: XBABVNCJODTURK-AHIULAKASA-N
• XLogP: 7.58
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.14
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid?

The IUPAC name of (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid (CID 56653405) is (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid.

What is the SMILES notation for (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid?

The canonical SMILES for (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid is C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(Cl)=C4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@H]1C.

What is the InChIKey of (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid?

The InChIKey is XBABVNCJODTURK-AHIULAKASA-N. The full InChI is InChI=1S/C30H45ClO3/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-23,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21?,22-,23?,26-,27+,28-,29-,30-/m1/s1.

What are the key properties of (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid?

(3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid has a molecular weight of 489.14 g/mol, XLogP of 7.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-14-chloro-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 56653405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).