(4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C42H59NO6 — CID 123845558

IUPAC(4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(C(=O)[C@@H](N)CCC(=O)OCc6ccccc6)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C42H59NO6/c1-37(2)27(34(46)30(43)13-14-33(45)49-25-26-11-9-8-10-12-26)15-17-40(5)32(37)16-18-42(7)35(40)31(44)23-28-29-24-39(4,36(47)48)20-19-38(29,3)21-22-41(28,42)6/h8-12,23,27,29-30,32,35H,13-22,24-25,43H2,1-7H3,(H,47,48)/t27?,29-,30+,32?,35-,38-,39?,40+,41-,42-/m1/s1
InChIKeyRCPRRNPNOGAQMK-QCMQGGKZSA-N
MW673.94 g/mol
LogP8.09
Rot. Bonds8

About (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 123845558) has the molecular formula C42H59NO6 and a molecular weight of 673.94 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID123845558
Molecular FormulaC42H59NO6
Molecular Weight673.94 g/mol
Exact Mass673.43
IUPAC Name(4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(C(=O)[C@@H](N)CCC(=O)OCc6ccccc6)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C42H59NO6/c1-37(2)27(34(46)30(43)13-14-33(45)49-25-26-11-9-8-10-12-26)15-17-40(5)32(37)16-18-42(7)35(40)31(44)23-28-29-24-39(4,36(47)48)20-19-38(29,3)21-22-41(28,42)6/h8-12,23,27,29-30,32,35H,13-22,24-25,43H2,1-7H3,(H,47,48)/t27?,29-,30+,32?,35-,38-,39?,40+,41-,42-/m1/s1
InChIKeyRCPRRNPNOGAQMK-QCMQGGKZSA-N
XLogP8.09
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.94
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid with MolForge

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Related Compounds

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CID 57182521
benzyl (2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 170128522
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CID 155538970
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(2-methoxy-2-oxoethoxy)carbonyl-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
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benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 123845558) is (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(C(=O)[C@@H](N)CCC(=O)OCc6ccccc6)C(C)(C)C5CC[C@]43C)[C@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The InChIKey is RCPRRNPNOGAQMK-QCMQGGKZSA-N. The full InChI is InChI=1S/C42H59NO6/c1-37(2)27(34(46)30(43)13-14-33(45)49-25-26-11-9-8-10-12-26)15-17-40(5)32(37)16-18-42(7)35(40)31(44)23-28-29-24-39(4,36(47)48)20-19-38(29,3)21-22-41(28,42)6/h8-12,23,27,29-30,32,35H,13-22,24-25,43H2,1-7H3,(H,47,48)/t27?,29-,30+,32?,35-,38-,39?,40+,41-,42-/m1/s1.
What are the key properties of (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
(4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 673.94 g/mol, XLogP of 8.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 123845558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).