(3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol

C30H52O3 — CID 162966758

IUPAC(3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol
SMILESCC1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(O)[C@@H]2C1
InChIInChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,26-,27+,28-,29+,30+/m1/s1
InChIKeyPVMLWBWORNCCPQ-IVJFEJAPSA-N
MW460.74 g/mol
LogP6.33
Rot. Bonds

About (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol

(3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol (PubChem CID 162966758) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol.

Molecular Properties

Compound Name(3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol
PubChem CID162966758
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol
SMILESCC1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(O)[C@@H]2C1
InChIInChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,26-,27+,28-,29+,30+/m1/s1
InChIKeyPVMLWBWORNCCPQ-IVJFEJAPSA-N
XLogP6.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol?
The IUPAC name of (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol (CID 162966758) is (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol.
What is the SMILES notation for (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol?
The canonical SMILES for (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol is CC1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(O)[C@@H]2C1.
What is the InChIKey of (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol?
The InChIKey is PVMLWBWORNCCPQ-IVJFEJAPSA-N. The full InChI is InChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,26-,27+,28-,29+,30+/m1/s1.
What are the key properties of (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol?
(3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol has a molecular weight of 460.74 g/mol, XLogP of 6.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol is sourced from PubChem (CID 162966758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).