[(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate

C38H55NO6 — CID 162843402

IUPAC[(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O
InChIInChI=1S/C38H55NO6/c1-33(2)26-13-16-37(6)27(35(26,4)15-14-28(33)42)17-25(41)31-23-18-34(3,21-40)30(20-36(23,5)29(43)19-38(31,37)7)45-32(44)22-11-9-10-12-24(22)39-8/h9-12,21,23,26-31,39,42-43H,13-20H2,1-8H3/t23-,26+,27+,28+,29-,30-,31-,34-,35-,36-,37+,38+/m0/s1
InChIKeyBDSQKXWXNNYEGV-ZEUQTHTBSA-N
MW621.86 g/mol
LogP6.45
Rot. Bonds4

About [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate

[(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate (PubChem CID 162843402) has the molecular formula C38H55NO6 and a molecular weight of 621.86 g/mol. Its IUPAC name is [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate
PubChem CID162843402
Molecular FormulaC38H55NO6
Molecular Weight621.86 g/mol
Exact Mass621.40
IUPAC Name[(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O
InChIInChI=1S/C38H55NO6/c1-33(2)26-13-16-37(6)27(35(26,4)15-14-28(33)42)17-25(41)31-23-18-34(3,21-40)30(20-36(23,5)29(43)19-38(31,37)7)45-32(44)22-11-9-10-12-24(22)39-8/h9-12,21,23,26-31,39,42-43H,13-20H2,1-8H3/t23-,26+,27+,28+,29-,30-,31-,34-,35-,36-,37+,38+/m0/s1
InChIKeyBDSQKXWXNNYEGV-ZEUQTHTBSA-N
XLogP6.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.86
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate with MolForge

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Related Compounds

3-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 75111146
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
[(4S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-(methylamino)benzoate
CID 162942099
(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
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[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102008673
(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
CID 142351133
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one
CID 162938852
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3R,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
CID 101182031
[(1S,2R,3R,7S,10S,11R,14R,15S)-15-[(5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
CID 11767417
cyclopentyl 2-(methylamino)benzoate
CID 61278607
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CID 62217404

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate (CID 162843402) is [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O.
What is the InChIKey of [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate?
The InChIKey is BDSQKXWXNNYEGV-ZEUQTHTBSA-N. The full InChI is InChI=1S/C38H55NO6/c1-33(2)26-13-16-37(6)27(35(26,4)15-14-28(33)42)17-25(41)31-23-18-34(3,21-40)30(20-36(23,5)29(43)19-38(31,37)7)45-32(44)22-11-9-10-12-24(22)39-8/h9-12,21,23,26-31,39,42-43H,13-20H2,1-8H3/t23-,26+,27+,28+,29-,30-,31-,34-,35-,36-,37+,38+/m0/s1.
What are the key properties of [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate?
[(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate has a molecular weight of 621.86 g/mol, XLogP of 6.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aS,5S,6aR,6aR,6bR,8aS,10R,12aR,14aR,14bS)-2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 162843402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).