(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

C33H52O5 — CID 102509764

About (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid (PubChem CID 102509764) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
• PubChem CID: 102509764
• Molecular Formula: C33H52O5
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
• SMILES: COC1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H](OC(C)=O)[C@]3(C)C(=O)O)[C@@H]12
• InChI: InChI=1S/C33H52O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(37-9)27-30(5)14-12-25(38-21(3)34)33(8,28(35)36)24(30)11-15-32(27,31)7/h18-20,23-27H,10-17H2,1-9H3,(H,35,36)/t19-,20+,23?,24-,25-,26+,27-,29-,30+,31-,32-,33-/m1/s1
• InChIKey: UGDPGYPVLYJZKD-WPDPHBTLSA-N
• XLogP: 7.29
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid (CID 102509764) is (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid.

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

The canonical SMILES for (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid is COC1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H](OC(C)=O)[C@]3(C)C(=O)O)[C@@H]12.

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

The InChIKey is UGDPGYPVLYJZKD-WPDPHBTLSA-N. The full InChI is InChI=1S/C33H52O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(37-9)27-30(5)14-12-25(38-21(3)34)33(8,28(35)36)24(30)11-15-32(27,31)7/h18-20,23-27H,10-17H2,1-9H3,(H,35,36)/t19-,20+,23?,24-,25-,26+,27-,29-,30+,31-,32-,33-/m1/s1.

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

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid has a molecular weight of 528.77 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 102509764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).