(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

C23H29N5O6 — CID 58868913

IUPAC(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
SMILESNC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cc(O)cc(c2)C[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C23H29N5O6/c24-10-16(30)9-19-23(34)27-18(21(26)32)5-11-3-13(7-15(29)4-11)12-1-2-20(31)14(6-12)8-17(25)22(33)28-19/h1-4,6-7,16-19,29-31H,5,8-10,24-25H2,(H2,26,32)(H,27,34)(H,28,33)/t16-,17+,18+,19+/m1/s1
InChIKeyFPUTZBCMDQWKDO-XWSJACJDSA-N
MW471.51 g/mol
LogP-1.64
Rot. Bonds4

About (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (PubChem CID 58868913) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
PubChem CID58868913
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
SMILESNC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cc(O)cc(c2)C[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C23H29N5O6/c24-10-16(30)9-19-23(34)27-18(21(26)32)5-11-3-13(7-15(29)4-11)12-1-2-20(31)14(6-12)8-17(25)22(33)28-19/h1-4,6-7,16-19,29-31H,5,8-10,24-25H2,(H2,26,32)(H,27,34)(H,28,33)/t16-,17+,18+,19+/m1/s1
InChIKeyFPUTZBCMDQWKDO-XWSJACJDSA-N
XLogP-1.64
TPSA214.02 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 5-1.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 58868913) is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is NC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cc(O)cc(c2)C[C@@H](C(N)=O)NC1=O.
What is the InChIKey of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?
The InChIKey is FPUTZBCMDQWKDO-XWSJACJDSA-N. The full InChI is InChI=1S/C23H29N5O6/c24-10-16(30)9-19-23(34)27-18(21(26)32)5-11-3-13(7-15(29)4-11)12-1-2-20(31)14(6-12)8-17(25)22(33)28-19/h1-4,6-7,16-19,29-31H,5,8-10,24-25H2,(H2,26,32)(H,27,34)(H,28,33)/t16-,17+,18+,19+/m1/s1.
What are the key properties of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?
(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide has a molecular weight of 471.51 g/mol, XLogP of -1.64, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is sourced from PubChem (CID 58868913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).