11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one

C30H48O2 — CID 162860302

IUPAC11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one
SMILESCC1C(=O)C=CC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(CO)CCC3(C)CCC12C
InChIInChI=1S/C30H48O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h8-9,20,22-24,31H,10-19H2,1-7H3
InChIKeyRTLMKGXMQXAELM-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.21
Rot. Bonds1

About 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one

11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one (PubChem CID 162860302) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one.

Molecular Properties

Compound Name11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one
PubChem CID162860302
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one
SMILESCC1C(=O)C=CC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(CO)CCC3(C)CCC12C
InChIInChI=1S/C30H48O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h8-9,20,22-24,31H,10-19H2,1-7H3
InChIKeyRTLMKGXMQXAELM-UHFFFAOYSA-N
XLogP7.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one with MolForge

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Related Compounds

(4R,4aR,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162866868
(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162870958
2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid
CID 162900685
(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydropicen-3-one
CID 50900325
2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162893506
(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 11845389
11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 162953157
(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
CID 162924434
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid
CID 592046
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl)methanol
CID 163025213
(3R,4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-2,3-diol
CID 5320364

Frequently Asked Questions

What is the IUPAC name of 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one?
The IUPAC name of 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one (CID 162860302) is 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one.
What is the SMILES notation for 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one?
The canonical SMILES for 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one is CC1C(=O)C=CC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(CO)CCC3(C)CCC12C.
What is the InChIKey of 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one?
The InChIKey is RTLMKGXMQXAELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h8-9,20,22-24,31H,10-19H2,1-7H3.
What are the key properties of 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one?
11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one has a molecular weight of 440.71 g/mol, XLogP of 7.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one is sourced from PubChem (CID 162860302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).