(3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol

C29H50O2 — CID 102194707

About (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol

(3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol (PubChem CID 102194707) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
• PubChem CID: 102194707
• Molecular Formula: C29H50O2
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.38
• IUPAC Name: (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
• SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5C[C@H](CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C29H50O2/c1-25(2)22-10-14-29(6)23(27(22,4)13-11-24(25)31)8-7-20-21-17-19(18-30)9-12-26(21,3)15-16-28(20,29)5/h19-24,30-31H,7-18H2,1-6H3/t19-,20-,21+,22+,23-,24+,26-,27+,28-,29-/m1/s1
• InChIKey: YUOFQMYLNZPCJZ-AGYWHXSPSA-N
• XLogP: 6.83
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol?

The IUPAC name of (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol (CID 102194707) is (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol.

What is the SMILES notation for (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol?

The canonical SMILES for (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5C[C@H](CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol?

The InChIKey is YUOFQMYLNZPCJZ-AGYWHXSPSA-N. The full InChI is InChI=1S/C29H50O2/c1-25(2)22-10-14-29(6)23(27(22,4)13-11-24(25)31)8-7-20-21-17-19(18-30)9-12-26(21,3)15-16-28(20,29)5/h19-24,30-31H,7-18H2,1-6H3/t19-,20-,21+,22+,23-,24+,26-,27+,28-,29-/m1/s1.

What are the key properties of (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol?

(3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol has a molecular weight of 430.72 g/mol, XLogP of 6.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6aR,6bR,8aR,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol is sourced from PubChem (CID 102194707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).