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

C40H57NO4 — CID 42644663

IUPACmethyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C40H57NO4/c1-35(2)20-22-40(34(44)41-29(33(43)45-8)24-26-12-10-9-11-13-26)23-21-38(6)27(28(40)25-35)14-15-31-37(5)18-17-32(42)36(3,4)30(37)16-19-39(31,38)7/h9-14,28-31H,15-25H2,1-8H3,(H,41,44)/t28-,29-,30-,31+,37-,38+,39+,40-/m0/s1
InChIKeyJCNCKIBCMMEDGC-YMYLZLIVSA-N
MW615.90 g/mol
LogP8.26
Rot. Bonds5

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

methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate (PubChem CID 42644663) has the molecular formula C40H57NO4 and a molecular weight of 615.90 g/mol. Its IUPAC name is methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate
PubChem CID42644663
Molecular FormulaC40H57NO4
Molecular Weight615.90 g/mol
Exact Mass615.43
IUPAC Namemethyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C40H57NO4/c1-35(2)20-22-40(34(44)41-29(33(43)45-8)24-26-12-10-9-11-13-26)23-21-38(6)27(28(40)25-35)14-15-31-37(5)18-17-32(42)36(3,4)30(37)16-19-39(31,38)7/h9-14,28-31H,15-25H2,1-8H3,(H,41,44)/t28-,29-,30-,31+,37-,38+,39+,40-/m0/s1
InChIKeyJCNCKIBCMMEDGC-YMYLZLIVSA-N
XLogP8.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.90
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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2-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
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methyl (2S)-2-[[16-(2-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]propanoate
CID 44346908
(S)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)-3-phenylpropanoic acid
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(R)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)-3-phenylpropanoic acid
CID 44563373
3-(4-fluorophenyl)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate (CID 42644663) is methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is JCNCKIBCMMEDGC-YMYLZLIVSA-N. The full InChI is InChI=1S/C40H57NO4/c1-35(2)20-22-40(34(44)41-29(33(43)45-8)24-26-12-10-9-11-13-26)23-21-38(6)27(28(40)25-35)14-15-31-37(5)18-17-32(42)36(3,4)30(37)16-19-39(31,38)7/h9-14,28-31H,15-25H2,1-8H3,(H,41,44)/t28-,29-,30-,31+,37-,38+,39+,40-/m0/s1.
What are the key properties of methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 615.90 g/mol, XLogP of 8.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 42644663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).