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

C30H50O3 — CID 14313581

IUPAC(3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@]4(O)[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1
InChIInChI=1S/C30H50O3/c1-24(2)13-14-26(5)15-16-27(6)19(20(26)18-24)17-23(32)30(33)28(7)11-10-22(31)25(3,4)21(28)9-12-29(27,30)8/h17,20-23,31-33H,9-16,18H2,1-8H3/t20-,21-,22-,23+,26+,27+,28-,29-,30-/m0/s1
InChIKeyVFENPYHEXWYISF-QAHCULMZSA-N
MW458.73 g/mol
LogP6.25
Rot. Bonds

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

(3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol (PubChem CID 14313581) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol.

Molecular Properties

Compound Name(3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol
PubChem CID14313581
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@]4(O)[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1
InChIInChI=1S/C30H50O3/c1-24(2)13-14-26(5)15-16-27(6)19(20(26)18-24)17-23(32)30(33)28(7)11-10-22(31)25(3,4)21(28)9-12-29(27,30)8/h17,20-23,31-33H,9-16,18H2,1-8H3/t20-,21-,22-,23+,26+,27+,28-,29-,30-/m0/s1
InChIKeyVFENPYHEXWYISF-QAHCULMZSA-N
XLogP6.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol?
The IUPAC name of (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol (CID 14313581) is (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol.
What is the SMILES notation for (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol?
The canonical SMILES for (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol is CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@]4(O)[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1.
What is the InChIKey of (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol?
The InChIKey is VFENPYHEXWYISF-QAHCULMZSA-N. The full InChI is InChI=1S/C30H50O3/c1-24(2)13-14-26(5)15-16-27(6)19(20(26)18-24)17-23(32)30(33)28(7)11-10-22(31)25(3,4)21(28)9-12-29(27,30)8/h17,20-23,31-33H,9-16,18H2,1-8H3/t20-,21-,22-,23+,26+,27+,28-,29-,30-/m0/s1.
What are the key properties of (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol?
(3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol has a molecular weight of 458.73 g/mol, XLogP of 6.25, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol is sourced from PubChem (CID 14313581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).