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

C60H91N2NaO7 — CID 167592374

IUPACsodium;(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
SMILESC.CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(N)CC[C@]3(C)CC[C@]12C.CO.C[C@@]1(N)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[O-].[Na+]
InChIInChI=1S/C29H41NO3.C28H39NO2.CH4O.CH3O.CH4.Na/c1-24-9-11-25(2,30)16-22(24)29(6)14-12-26(3)19-15-20(32)23(33)27(4,17-31)18(19)7-8-21(26)28(29,5)13-10-24;1-17-18-7-8-21-26(4,19(18)15-20(30)23(17)31)12-14-28(6)22-16-25(3,29)11-9-24(22,2)10-13-27(21,28)5;2*1-2;;/h7-8,15,22,31H,9-14,16-17,30H2,1-6H3;7-8,15,22,31H,9-14,16,29H2,1-6H3;2H,1H3;1H3;1H4;/q;;;-1;;+1/t22-,24-,25-,26+,27+,28-,29+;22-,24-,25-,26+,27-,28+;;;;/m11..../s1
InChIKeyIPFLKKPMCOJOKD-RHGLRYBZSA-N
MW975.38 g/mol
LogP7.61
Rot. Bonds1

About 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

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 (PubChem CID 167592374) has the molecular formula C60H91N2NaO7 and a molecular weight of 975.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID167592374
Molecular FormulaC60H91N2NaO7
Molecular Weight975.38 g/mol
Exact Mass974.67
IUPAC Namesodium;(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
SMILESC.CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(N)CC[C@]3(C)CC[C@]12C.CO.C[C@@]1(N)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[O-].[Na+]
InChIInChI=1S/C29H41NO3.C28H39NO2.CH4O.CH3O.CH4.Na/c1-24-9-11-25(2,30)16-22(24)29(6)14-12-26(3)19-15-20(32)23(33)27(4,17-31)18(19)7-8-21(26)28(29,5)13-10-24;1-17-18-7-8-21-26(4,19(18)15-20(30)23(17)31)12-14-28(6)22-16-25(3,29)11-9-24(22,2)10-13-27(21,28)5;2*1-2;;/h7-8,15,22,31H,9-14,16-17,30H2,1-6H3;7-8,15,22,31H,9-14,16,29H2,1-6H3;2H,1H3;1H3;1H4;/q;;;-1;;+1/t22-,24-,25-,26+,27+,28-,29+;22-,24-,25-,26+,27-,28+;;;;/m11..../s1
InChIKeyIPFLKKPMCOJOKD-RHGLRYBZSA-N
XLogP7.61
TPSA187.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.38
LogP ≤ 57.61
H-Bond Donors ≤ 55
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'}

Analyze 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 with MolForge

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Related Compounds

(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
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
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
methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 85182479
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl carbamate
CID 118570856
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
(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
prop-2-ynyl (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-carboxylate
CID 162665206
(2-methoxy-2-oxoethyl) (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-carboxylate
CID 59428287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(N)CC[C@]3(C)CC[C@]12C.CO.C[C@@]1(N)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[O-].[Na+].
What is the InChIKey of 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?
The InChIKey is IPFLKKPMCOJOKD-RHGLRYBZSA-N. The full InChI is InChI=1S/C29H41NO3.C28H39NO2.CH4O.CH3O.CH4.Na/c1-24-9-11-25(2,30)16-22(24)29(6)14-12-26(3)19-15-20(32)23(33)27(4,17-31)18(19)7-8-21(26)28(29,5)13-10-24;1-17-18-7-8-21-26(4,19(18)15-20(30)23(17)31)12-14-28(6)22-16-25(3,29)11-9-24(22,2)10-13-27(21,28)5;2*1-2;;/h7-8,15,22,31H,9-14,16-17,30H2,1-6H3;7-8,15,22,31H,9-14,16,29H2,1-6H3;2H,1H3;1H3;1H4;/q;;;-1;;+1/t22-,24-,25-,26+,27+,28-,29+;22-,24-,25-,26+,27-,28+;;;;/m11..../s1.
What are the key properties of 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?
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 has a molecular weight of 975.38 g/mol, XLogP of 7.61, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167592374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).