(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

C60H84N2O9 — CID 167560164

IUPAC(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
SMILESC[C@@]1(C(=O)NO)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)[C@@]5(C)CO)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.C[C@@]1(C(N)=O)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/C30H41NO5.C30H43NO4/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;1-25-9-10-26(2,24(31)35)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/h7-8,15,22,32,36H,9-14,16-17H2,1-6H3,(H,31,35);7-8,15,22-23,32,34H,9-14,16-17H2,1-6H3,(H2,31,35)/t22-,25-,26-,27+,28+,29-,30+;22-,23+,25-,26-,27+,28+,29-,30+/m11/s1
InChIKeyDNXDTOVNCNNWRF-JCSFCPPZSA-N
MW977.34 g/mol
LogP9.48
Rot. Bonds4

About (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

(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 (PubChem CID 167560164) has the molecular formula C60H84N2O9 and a molecular weight of 977.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167560164
Molecular FormulaC60H84N2O9
Molecular Weight977.34 g/mol
Exact Mass976.62
IUPAC Name(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
SMILESC[C@@]1(C(=O)NO)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)[C@@]5(C)CO)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.C[C@@]1(C(N)=O)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/C30H41NO5.C30H43NO4/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;1-25-9-10-26(2,24(31)35)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/h7-8,15,22,32,36H,9-14,16-17H2,1-6H3,(H,31,35);7-8,15,22-23,32,34H,9-14,16-17H2,1-6H3,(H2,31,35)/t22-,25-,26-,27+,28+,29-,30+;22-,23+,25-,26-,27+,28+,29-,30+/m11/s1
InChIKeyDNXDTOVNCNNWRF-JCSFCPPZSA-N
XLogP9.48
TPSA204.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.34
LogP ≤ 59.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
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
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
sodium;(6aS,6bS,8aS,11R,12aR,14aR)-11-amino-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(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;methane;methanol;methanolate
CID 167592374
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(C(=O)NO)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)[C@@]5(C)CO)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.C[C@@]1(C(N)=O)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,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?
The InChIKey is DNXDTOVNCNNWRF-JCSFCPPZSA-N. The full InChI is InChI=1S/C30H41NO5.C30H43NO4/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;1-25-9-10-26(2,24(31)35)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/h7-8,15,22,32,36H,9-14,16-17H2,1-6H3,(H,31,35);7-8,15,22-23,32,34H,9-14,16-17H2,1-6H3,(H2,31,35)/t22-,25-,26-,27+,28+,29-,30+;22-,23+,25-,26-,27+,28+,29-,30+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 977.34 g/mol, XLogP of 9.48, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167560164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).