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

C31H51NO4 — CID 174635163

IUPAC(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C)C(C)(C)C(=NO)CC5(O)C(=O)O
InChIInChI=1S/C31H51NO4/c1-18-11-13-27(5)15-16-28(6)20(24(27)19(18)2)9-10-22-29(28,7)14-12-21-26(3,4)23(32-36)17-31(35,25(33)34)30(21,22)8/h18-22,24,35-36H,9-17H2,1-8H3,(H,33,34)/t18-,19+,20-,21+,22+,24+,27-,28-,29-,30+,31?/m1/s1
InChIKeyGKICMFAUDMLZCQ-KHNVIOKNSA-N
MW501.75 g/mol
LogP7.00
Rot. Bonds1

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

(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid (PubChem CID 174635163) has the molecular formula C31H51NO4 and a molecular weight of 501.75 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid
PubChem CID174635163
Molecular FormulaC31H51NO4
Molecular Weight501.75 g/mol
Exact Mass501.38
IUPAC Name(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C)C(C)(C)C(=NO)CC5(O)C(=O)O
InChIInChI=1S/C31H51NO4/c1-18-11-13-27(5)15-16-28(6)20(24(27)19(18)2)9-10-22-29(28,7)14-12-21-26(3,4)23(32-36)17-31(35,25(33)34)30(21,22)8/h18-22,24,35-36H,9-17H2,1-8H3,(H,33,34)/t18-,19+,20-,21+,22+,24+,27-,28-,29-,30+,31?/m1/s1
InChIKeyGKICMFAUDMLZCQ-KHNVIOKNSA-N
XLogP7.00
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride
CID 174144374
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;2-(2-hydroxyethylamino)ethanol
CID 138472765
(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 68934596
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-[3-[[(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-carboxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-1-yl]oxy]-3-oxopropanoyl]oxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid
CID 174565532
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-3,3,4,4,6a,6b,8a,11,12,14b-decamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-1-ol
CID 174459630
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol
CID 174459788
(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol
CID 174910159
(1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene
CID 91547753
potassium;[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-3-sulfanyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-yl] 2-methylprop-2-enoate;hydride
CID 174872442
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(5aR,5bR,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 171153683
(1S,4R,5R,8S,10Z,13R,14R,17R,18S,19S)-10-hydroxyimino-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 95795348

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid?
The IUPAC name of (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid (CID 174635163) is (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid?
The canonical SMILES for (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid is C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C)C(C)(C)C(=NO)CC5(O)C(=O)O.
What is the InChIKey of (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid?
The InChIKey is GKICMFAUDMLZCQ-KHNVIOKNSA-N. The full InChI is InChI=1S/C31H51NO4/c1-18-11-13-27(5)15-16-28(6)20(24(27)19(18)2)9-10-22-29(28,7)14-12-21-26(3,4)23(32-36)17-31(35,25(33)34)30(21,22)8/h18-22,24,35-36H,9-17H2,1-8H3,(H,33,34)/t18-,19+,20-,21+,22+,24+,27-,28-,29-,30+,31?/m1/s1.
What are the key properties of (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid?
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid has a molecular weight of 501.75 g/mol, XLogP of 7.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid is sourced from PubChem (CID 174635163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).