(4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid

C30H46O4 — CID 71066090

IUPAC(4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(CO)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C30H46O4/c1-26(2)15-19-18(20(16-26)25(33)34)9-13-29(5)21(19)7-8-23-27(3)12-11-24(32)28(4,17-31)22(27)10-14-30(23,29)6/h7,18-20,22-23,31H,8-17H2,1-6H3,(H,33,34)/t18?,19?,20-,22?,23?,27?,28?,29?,30?/m1/s1
InChIKeyFPAGVTMXHAELHM-IEAPRINYSA-N
MW470.69 g/mol
LogP6.27
Rot. Bonds2

About (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid

(4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid (PubChem CID 71066090) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
PubChem CID71066090
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(CO)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C30H46O4/c1-26(2)15-19-18(20(16-26)25(33)34)9-13-29(5)21(19)7-8-23-27(3)12-11-24(32)28(4,17-31)22(27)10-14-30(23,29)6/h7,18-20,22-23,31H,8-17H2,1-6H3,(H,33,34)/t18?,19?,20-,22?,23?,27?,28?,29?,30?/m1/s1
InChIKeyFPAGVTMXHAELHM-IEAPRINYSA-N
XLogP6.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
CID 71066047
10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid
CID 75310476
8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 163050837
(4S,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,12,12a,14,14a-decahydro-1H-picen-3-one
CID 10765483
(5S,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-5-carboxylic acid
CID 70675371
(4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid
CID 124837121
methyl (1R,2R,4S,4aR,6aS,6aS,6bR,8aS,9R,12aR,14bS)-4-acetyloxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 163098685
(4R)-14-ethenyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
CID 89242894
(4aR,6aR,6bS,8R,8aS,9S,12aR,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162833417
(1R,2R,4S,4aR,6aS,6bR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 10434881
methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
CID 163040063
3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carbonyl]oxolan-2-one
CID 71065998

Frequently Asked Questions

What is the IUPAC name of (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?
The IUPAC name of (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid (CID 71066090) is (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid.
What is the SMILES notation for (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?
The canonical SMILES for (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid is CC1(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(CO)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1.
What is the InChIKey of (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?
The InChIKey is FPAGVTMXHAELHM-IEAPRINYSA-N. The full InChI is InChI=1S/C30H46O4/c1-26(2)15-19-18(20(16-26)25(33)34)9-13-29(5)21(19)7-8-23-27(3)12-11-24(32)28(4,17-31)22(27)10-14-30(23,29)6/h7,18-20,22-23,31H,8-17H2,1-6H3,(H,33,34)/t18?,19?,20-,22?,23?,27?,28?,29?,30?/m1/s1.
What are the key properties of (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?
(4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 71066090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).