ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate

C33H40N4O3 — CID 174068050

IUPACethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1c2nc(cc3nc(cc4[nH]c(cc5[nH]c(cc5C)c2C)c(CC)c4C)C(CO)=C3C)[C@H]1C
InChIInChI=1S/C33H40N4O3/c1-8-22-18(4)28-15-31-24(16-38)20(6)27(36-31)14-29-19(5)23(10-11-32(39)40-9-2)33(37-29)21(7)26-12-17(3)25(34-26)13-30(22)35-28/h12-15,19,23,34-35,38H,8-11,16H2,1-7H3/b25-13-,26-21-,27-14-,28-15-,29-14-,30-13-,31-15-,33-21-/t19-,23-/m0/s1
InChIKeyGFZPUMTXJTYHSH-RNUADFCMSA-N
MW540.71 g/mol
LogP6.96
Rot. Bonds6

About ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate

ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 174068050) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate
PubChem CID174068050
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Nameethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1c2nc(cc3nc(cc4[nH]c(cc5[nH]c(cc5C)c2C)c(CC)c4C)C(CO)=C3C)[C@H]1C
InChIInChI=1S/C33H40N4O3/c1-8-22-18(4)28-15-31-24(16-38)20(6)27(36-31)14-29-19(5)23(10-11-32(39)40-9-2)33(37-29)21(7)26-12-17(3)25(34-26)13-30(22)35-28/h12-15,19,23,34-35,38H,8-11,16H2,1-7H3/b25-13-,26-21-,27-14-,28-15-,29-14-,30-13-,31-15-,33-21-/t19-,23-/m0/s1
InChIKeyGFZPUMTXJTYHSH-RNUADFCMSA-N
XLogP6.96
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 174068050) is ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate is CCOC(=O)CC[C@@H]1c2nc(cc3nc(cc4[nH]c(cc5[nH]c(cc5C)c2C)c(CC)c4C)C(CO)=C3C)[C@H]1C.
What is the InChIKey of ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is GFZPUMTXJTYHSH-RNUADFCMSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-8-22-18(4)28-15-31-24(16-38)20(6)27(36-31)14-29-19(5)23(10-11-32(39)40-9-2)33(37-29)21(7)26-12-17(3)25(34-26)13-30(22)35-28/h12-15,19,23,34-35,38H,8-11,16H2,1-7H3/b25-13-,26-21-,27-14-,28-15-,29-14-,30-13-,31-15-,33-21-/t19-,23-/m0/s1.
What are the key properties of ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate?
ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 540.71 g/mol, XLogP of 6.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 174068050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).