(2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid

C39H59NO9 — CID 88832273

IUPAC(2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid
SMILESCOC(=O)CCCC(=O)ON(C(=O)C1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@@H]2C1)[C@@H](CO)C(=O)O
InChIInChI=1S/C39H59NO9/c1-34(2)14-10-15-37(5)28(34)13-16-39(7)31(37)27(42)21-24-25-22-36(4,18-17-35(25,3)19-20-38(24,39)6)33(47)40(26(23-41)32(45)46)49-30(44)12-9-11-29(43)48-8/h21,25-26,28,31,41H,9-20,22-23H2,1-8H3,(H,45,46)/t25-,26-,28?,31?,35+,36?,37-,38+,39+/m0/s1
InChIKeyWPQQNFSXNPTGSD-UQTHOEPJSA-N
MW685.90 g/mol
LogP6.43
Rot. Bonds8

About (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid

(2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid (PubChem CID 88832273) has the molecular formula C39H59NO9 and a molecular weight of 685.90 g/mol. Its IUPAC name is (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid
PubChem CID88832273
Molecular FormulaC39H59NO9
Molecular Weight685.90 g/mol
Exact Mass685.42
IUPAC Name(2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid
SMILESCOC(=O)CCCC(=O)ON(C(=O)C1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@@H]2C1)[C@@H](CO)C(=O)O
InChIInChI=1S/C39H59NO9/c1-34(2)14-10-15-37(5)28(34)13-16-39(7)31(37)27(42)21-24-25-22-36(4,18-17-35(25,3)19-20-38(24,39)6)33(47)40(26(23-41)32(45)46)49-30(44)12-9-11-29(43)48-8/h21,25-26,28,31,41H,9-20,22-23H2,1-8H3,(H,45,46)/t25-,26-,28?,31?,35+,36?,37-,38+,39+/m0/s1
InChIKeyWPQQNFSXNPTGSD-UQTHOEPJSA-N
XLogP6.43
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid (CID 88832273) is (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid is COC(=O)CCCC(=O)ON(C(=O)C1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@@H]2C1)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid?
The InChIKey is WPQQNFSXNPTGSD-UQTHOEPJSA-N. The full InChI is InChI=1S/C39H59NO9/c1-34(2)14-10-15-37(5)28(34)13-16-39(7)31(37)27(42)21-24-25-22-36(4,18-17-35(25,3)19-20-38(24,39)6)33(47)40(26(23-41)32(45)46)49-30(44)12-9-11-29(43)48-8/h21,25-26,28,31,41H,9-20,22-23H2,1-8H3,(H,45,46)/t25-,26-,28?,31?,35+,36?,37-,38+,39+/m0/s1.
What are the key properties of (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid?
(2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid has a molecular weight of 685.90 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-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-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 88832273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).