methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate

C26H35NO7 — CID 118409827

IUPACmethyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate
SMILESC=C1C[C@]23C[C@]1(O)CC[C@H]2C1=C[C@@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)[C@H]2O
InChIInChI=1S/C26H35NO7/c1-6-12(2)19(22(30)33-5)27-21(29)18-17-14(9-16-20(28)24(17,4)23(31)34-16)15-7-8-26(32)11-25(15,18)10-13(26)3/h9,12,15-20,28,32H,3,6-8,10-11H2,1-2,4-5H3,(H,27,29)/t12-,15-,16-,17+,18+,19-,20-,24-,25-,26+/m0/s1
InChIKeyYCOTVMPQYIFSNR-LOZULJAMSA-N
MW473.57 g/mol
LogP1.65
Rot. Bonds5

About methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate (PubChem CID 118409827) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate
PubChem CID118409827
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Namemethyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate
SMILESC=C1C[C@]23C[C@]1(O)CC[C@H]2C1=C[C@@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)[C@H]2O
InChIInChI=1S/C26H35NO7/c1-6-12(2)19(22(30)33-5)27-21(29)18-17-14(9-16-20(28)24(17,4)23(31)34-16)15-7-8-26(32)11-25(15,18)10-13(26)3/h9,12,15-20,28,32H,3,6-8,10-11H2,1-2,4-5H3,(H,27,29)/t12-,15-,16-,17+,18+,19-,20-,24-,25-,26+/m0/s1
InChIKeyYCOTVMPQYIFSNR-LOZULJAMSA-N
XLogP1.65
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate (CID 118409827) is methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate is C=C1C[C@]23C[C@]1(O)CC[C@H]2C1=C[C@@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)[C@H]2O.
What is the InChIKey of methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate?
The InChIKey is YCOTVMPQYIFSNR-LOZULJAMSA-N. The full InChI is InChI=1S/C26H35NO7/c1-6-12(2)19(22(30)33-5)27-21(29)18-17-14(9-16-20(28)24(17,4)23(31)34-16)15-7-8-26(32)11-25(15,18)10-13(26)3/h9,12,15-20,28,32H,3,6-8,10-11H2,1-2,4-5H3,(H,27,29)/t12-,15-,16-,17+,18+,19-,20-,24-,25-,26+/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate has a molecular weight of 473.57 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 118409827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).