(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide

C30H43NO5 — CID 165387097

IUPAC(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
SMILESC[C@@]1(C(=O)NO)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@H](O)[C@@]5(C)CO)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C30H43NO5/c1-25-9-10-26(2,24(35)31-36)16-22(25)30(6)14-12-27(3)19-15-20(33)23(34)28(4,17-32)18(19)7-8-21(27)29(30,5)13-11-25/h7-8,15,22-23,32,34,36H,9-14,16-17H2,1-6H3,(H,31,35)/t22-,23+,25-,26-,27+,28+,29-,30+/m1/s1
InChIKeyBIRJYUQBPLIHEI-OCLVQLLVSA-N
MW497.68 g/mol
LogP4.65
Rot. Bonds2

About (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide

(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 165387097) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
PubChem CID165387097
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Name(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
SMILESC[C@@]1(C(=O)NO)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@H](O)[C@@]5(C)CO)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C30H43NO5/c1-25-9-10-26(2,24(35)31-36)16-22(25)30(6)14-12-27(3)19-15-20(33)23(34)28(4,17-32)18(19)7-8-21(27)29(30,5)13-11-25/h7-8,15,22-23,32,34,36H,9-14,16-17H2,1-6H3,(H,31,35)/t22-,23+,25-,26-,27+,28+,29-,30+/m1/s1
InChIKeyBIRJYUQBPLIHEI-OCLVQLLVSA-N
XLogP4.65
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide with MolForge

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Related Compounds

(2R,4aS,6aR,6aS,9R,14aS,14bR)-N-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 167560164
(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 165387067
methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 165387073
(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 175315473
methyl (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 10928927
(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 167652990
(2R,4aS,6aR,6aS,14aS,14bR)-N-(1,3-dihydroxypropan-2-yl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 129067122
(4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione
CID 165387047
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,9R,14aS,14bR)-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;methane
CID 167561795
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
CID 14707060

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide (CID 165387097) is (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide is C[C@@]1(C(=O)NO)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@H](O)[C@@]5(C)CO)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is BIRJYUQBPLIHEI-OCLVQLLVSA-N. The full InChI is InChI=1S/C30H43NO5/c1-25-9-10-26(2,24(35)31-36)16-22(25)30(6)14-12-27(3)19-15-20(33)23(34)28(4,17-32)18(19)7-8-21(27)29(30,5)13-11-25/h7-8,15,22-23,32,34,36H,9-14,16-17H2,1-6H3,(H,31,35)/t22-,23+,25-,26-,27+,28+,29-,30+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide?
(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 497.68 g/mol, XLogP of 4.65, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 165387097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).