formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

C27H34N6O7 — CID 166599972

About formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (PubChem CID 166599972) has the molecular formula C27H34N6O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

Molecular Properties

• Compound Name: formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
• PubChem CID: 166599972
• Molecular Formula: C27H34N6O7
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25
• IUPAC Name: formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
• SMILES: C[C@@H](O)[C@@H]1NC(=O)CN(C(=O)c2ccc[nH]2)CCCOc2cccc(c2)-c2nccn2CCCNC1=O.O=CO
• InChI: InChI=1S/C26H32N6O5.CH2O2/c1-18(33)23-25(35)29-10-4-12-31-14-11-28-24(31)19-6-2-7-20(16-19)37-15-5-13-32(17-22(34)30-23)26(36)21-8-3-9-27-21;2-1-3/h2-3,6-9,11,14,16,18,23,27,33H,4-5,10,12-13,15,17H2,1H3,(H,29,35)(H,30,34);1H,(H,2,3)/t18-,23+;/m1./s1
• InChIKey: MEGFPNZFXVPFHV-IMIWJGOWSA-N
• XLogP: 0.88
• TPSA: 178.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The IUPAC name of formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (CID 166599972) is formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

What is the SMILES notation for formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The canonical SMILES for formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is C[C@@H](O)[C@@H]1NC(=O)CN(C(=O)c2ccc[nH]2)CCCOc2cccc(c2)-c2nccn2CCCNC1=O.O=CO.

What is the InChIKey of formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The InChIKey is MEGFPNZFXVPFHV-IMIWJGOWSA-N. The full InChI is InChI=1S/C26H32N6O5.CH2O2/c1-18(33)23-25(35)29-10-4-12-31-14-11-28-24(31)19-6-2-7-20(16-19)37-15-5-13-32(17-22(34)30-23)26(36)21-8-3-9-27-21;2-1-3/h2-3,6-9,11,14,16,18,23,27,33H,4-5,10,12-13,15,17H2,1H3,(H,29,35)(H,30,34);1H,(H,2,3)/t18-,23+;/m1./s1.

What are the key properties of formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione has a molecular weight of 554.60 g/mol, XLogP of 0.88, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is sourced from PubChem (CID 166599972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).