(2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide

C30H49NO4 — CID 87104246

IUPAC(2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H49NO4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)33)20(32)16-18-19-17-27(4,24(34)31-35)13-12-26(19,3)14-15-29(18,30)6/h18-19,21-23,33,35H,8-17H2,1-7H3,(H,31,34)/t18-,19-,21?,22+,23-,26-,27+,28+,29-,30-/m1/s1
InChIKeyURCMKTLBSDRFLQ-MJCAFKFCSA-N
MW487.73 g/mol
LogP5.91
Rot. Bonds1

About (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide

(2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide (PubChem CID 87104246) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide
PubChem CID87104246
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Name(2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H49NO4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)33)20(32)16-18-19-17-27(4,24(34)31-35)13-12-26(19,3)14-15-29(18,30)6/h18-19,21-23,33,35H,8-17H2,1-7H3,(H,31,34)/t18-,19-,21?,22+,23-,26-,27+,28+,29-,30-/m1/s1
InChIKeyURCMKTLBSDRFLQ-MJCAFKFCSA-N
XLogP5.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide with MolForge

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Related Compounds

[(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate
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(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
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10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[(2-methylpropan-2-yl)oxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 75253500
sodium (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 23676412
(2S,4aS,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 46916993
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326
CID 71456093
CID 71456093
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide (CID 87104246) is (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide is CC1(C)C2CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide?
The InChIKey is URCMKTLBSDRFLQ-MJCAFKFCSA-N. The full InChI is InChI=1S/C30H49NO4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)33)20(32)16-18-19-17-27(4,24(34)31-35)13-12-26(19,3)14-15-29(18,30)6/h18-19,21-23,33,35H,8-17H2,1-7H3,(H,31,34)/t18-,19-,21?,22+,23-,26-,27+,28+,29-,30-/m1/s1.
What are the key properties of (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide?
(2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide has a molecular weight of 487.73 g/mol, XLogP of 5.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aR,6bR,10S,12aS,14aR,14bR)-N,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14,14a,14b-tetradecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 87104246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).