ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate

C33H35NO4S — CID 98861760

IUPACethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1[C@@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2
InChIInChI=1S/C33H35NO4S/c1-4-38-32(36)29-30-27(39-31(29)34-28(35)15-10-20-8-6-5-7-9-20)19-26-25-13-11-21-18-22(37-3)12-14-23(21)24(25)16-17-33(26,30)2/h5-10,12,14-15,18,24-26H,4,11,13,16-17,19H2,1-3H3,(H,34,35)/b15-10+/t24-,25+,26+,33+/m1/s1
InChIKeyVIKJOKCIPIWXFM-JQHCTJTLSA-N
MW541.71 g/mol
LogP7.16
Rot. Bonds6

About ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate

ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate (PubChem CID 98861760) has the molecular formula C33H35NO4S and a molecular weight of 541.71 g/mol. Its IUPAC name is ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
PubChem CID98861760
Molecular FormulaC33H35NO4S
Molecular Weight541.71 g/mol
Exact Mass541.23
IUPAC Nameethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1[C@@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2
InChIInChI=1S/C33H35NO4S/c1-4-38-32(36)29-30-27(39-31(29)34-28(35)15-10-20-8-6-5-7-9-20)19-26-25-13-11-21-18-22(37-3)12-14-23(21)24(25)16-17-33(26,30)2/h5-10,12,14-15,18,24-26H,4,11,13,16-17,19H2,1-3H3,(H,34,35)/b15-10+/t24-,25+,26+,33+/m1/s1
InChIKeyVIKJOKCIPIWXFM-JQHCTJTLSA-N
XLogP7.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The IUPAC name of ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate (CID 98861760) is ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate.
What is the SMILES notation for ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The canonical SMILES for ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1[C@@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2.
What is the InChIKey of ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The InChIKey is VIKJOKCIPIWXFM-JQHCTJTLSA-N. The full InChI is InChI=1S/C33H35NO4S/c1-4-38-32(36)29-30-27(39-31(29)34-28(35)15-10-20-8-6-5-7-9-20)19-26-25-13-11-21-18-22(37-3)12-14-23(21)24(25)16-17-33(26,30)2/h5-10,12,14-15,18,24-26H,4,11,13,16-17,19H2,1-3H3,(H,34,35)/b15-10+/t24-,25+,26+,33+/m1/s1.
What are the key properties of ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate has a molecular weight of 541.71 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate is sourced from PubChem (CID 98861760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).