methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate

C34H51N3O5 — CID 124542524

IUPACmethyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C)/C(=N/NC(N)=O)C1
InChIInChI=1S/C34H51N3O5/c1-20(38)42-26-13-14-32(6)23(29(26,2)3)12-15-34(8)24(32)11-10-21-22-18-30(4,27(39)41-9)19-25(36-37-28(35)40)31(22,5)16-17-33(21,34)7/h10-11,23-24,26H,12-19H2,1-9H3,(H3,35,37,40)/b36-25+/t23-,24+,26-,30-,31+,32-,33-,34+/m0/s1
InChIKeyUEHPPJREDWXIJQ-RDLHTGMASA-N
MW581.80 g/mol
LogP6.45
Rot. Bonds3

About methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate

methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate (PubChem CID 124542524) has the molecular formula C34H51N3O5 and a molecular weight of 581.80 g/mol. Its IUPAC name is methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate
PubChem CID124542524
Molecular FormulaC34H51N3O5
Molecular Weight581.80 g/mol
Exact Mass581.38
IUPAC Namemethyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C)/C(=N/NC(N)=O)C1
InChIInChI=1S/C34H51N3O5/c1-20(38)42-26-13-14-32(6)23(29(26,2)3)12-15-34(8)24(32)11-10-21-22-18-30(4,27(39)41-9)19-25(36-37-28(35)40)31(22,5)16-17-33(21,34)7/h10-11,23-24,26H,12-19H2,1-9H3,(H3,35,37,40)/b36-25+/t23-,24+,26-,30-,31+,32-,33-,34+/m0/s1
InChIKeyUEHPPJREDWXIJQ-RDLHTGMASA-N
XLogP6.45
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate with MolForge

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Related Compounds

[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653
[(2R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aS)-4,10-diacetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl acetate
CID 95370762
[(2R,4R,4aR,6aS,6aS,6bR,8aR,10R,12aS)-4,10-diacetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl acetate
CID 95796275
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
CID 131751692
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
CID 11599841
(4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162908667
[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate
CID 10009439
methyl (4aS,6aR,6aR,6bR,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate
CID 97305161
5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzene-1,3-dicarboxylic acid
CID 11629265
6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162868032
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(2-carboxycyclopentene-1-carbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]cyclopentene-1-carboxylic acid
CID 11600134
(9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate
CID 162936655

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate?
The IUPAC name of methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate (CID 124542524) is methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate.
What is the SMILES notation for methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate?
The canonical SMILES for methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate is COC(=O)[C@@]1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C)/C(=N/NC(N)=O)C1.
What is the InChIKey of methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate?
The InChIKey is UEHPPJREDWXIJQ-RDLHTGMASA-N. The full InChI is InChI=1S/C34H51N3O5/c1-20(38)42-26-13-14-32(6)23(29(26,2)3)12-15-34(8)24(32)11-10-21-22-18-30(4,27(39)41-9)19-25(36-37-28(35)40)31(22,5)16-17-33(21,34)7/h10-11,23-24,26H,12-19H2,1-9H3,(H3,35,37,40)/b36-25+/t23-,24+,26-,30-,31+,32-,33-,34+/m0/s1.
What are the key properties of methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate?
methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate has a molecular weight of 581.80 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E,4aR,6aR,6aR,6bR,8aR,10S,12aS)-10-acetyloxy-4-(carbamoylhydrazinylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 124542524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).