(4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

C30H50O2 — CID 7330581

IUPAC(4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SMILESC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(CO)CC[C@]12C
InChIInChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1
InChIKeyYPWQSKQSNNTXOL-TWWFCBCGSA-N
MW442.73 g/mol
LogP7.43
Rot. Bonds1

About (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

(4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one (PubChem CID 7330581) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one.

Molecular Properties

Compound Name(4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
PubChem CID7330581
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SMILESC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(CO)CC[C@]12C
InChIInChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1
InChIKeyYPWQSKQSNNTXOL-TWWFCBCGSA-N
XLogP7.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?
The IUPAC name of (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one (CID 7330581) is (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one.
What is the SMILES notation for (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?
The canonical SMILES for (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one is C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(CO)CC[C@]12C.
What is the InChIKey of (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?
The InChIKey is YPWQSKQSNNTXOL-TWWFCBCGSA-N. The full InChI is InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1.
What are the key properties of (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one?
(4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one has a molecular weight of 442.73 g/mol, XLogP of 7.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one is sourced from PubChem (CID 7330581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).