(1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one

C27H37NO6 — CID 146684240

IUPAC(1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
SMILESCC1=C[C@@H]2[C@H]3[C@@H]4[C@@H](O)C[C@@H](C)N4C(=O)[C@@H]3C=C[C@@H]2/C=C/C[C@H](O)[C@H](O)[C@H](O)C[C@H](O)/C=C\C=C1
InChIInChI=1S/C27H37NO6/c1-15-6-3-4-8-18(29)14-23(32)26(33)21(30)9-5-7-17-10-11-19-24(20(17)12-15)25-22(31)13-16(2)28(25)27(19)34/h3-8,10-12,16-26,29-33H,9,13-14H2,1-2H3/b6-3?,7-5+,8-4-,15-12?/t16-,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+/m1/s1
InChIKeyDSEKKOLZJYKRED-ZCVMFFBUSA-N
MW471.59 g/mol
LogP1.24
Rot. Bonds

About (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one

(1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one (PubChem CID 146684240) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one.

Molecular Properties

Compound Name(1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
PubChem CID146684240
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name(1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
SMILESCC1=C[C@@H]2[C@H]3[C@@H]4[C@@H](O)C[C@@H](C)N4C(=O)[C@@H]3C=C[C@@H]2/C=C/C[C@H](O)[C@H](O)[C@H](O)C[C@H](O)/C=C\C=C1
InChIInChI=1S/C27H37NO6/c1-15-6-3-4-8-18(29)14-23(32)26(33)21(30)9-5-7-17-10-11-19-24(20(17)12-15)25-22(31)13-16(2)28(25)27(19)34/h3-8,10-12,16-26,29-33H,9,13-14H2,1-2H3/b6-3?,7-5+,8-4-,15-12?/t16-,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+/m1/s1
InChIKeyDSEKKOLZJYKRED-ZCVMFFBUSA-N
XLogP1.24
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The IUPAC name of (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one (CID 146684240) is (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one.
What is the SMILES notation for (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The canonical SMILES for (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one is CC1=C[C@@H]2[C@H]3[C@@H]4[C@@H](O)C[C@@H](C)N4C(=O)[C@@H]3C=C[C@@H]2/C=C/C[C@H](O)[C@H](O)[C@H](O)C[C@H](O)/C=C\C=C1.
What is the InChIKey of (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The InChIKey is DSEKKOLZJYKRED-ZCVMFFBUSA-N. The full InChI is InChI=1S/C27H37NO6/c1-15-6-3-4-8-18(29)14-23(32)26(33)21(30)9-5-7-17-10-11-19-24(20(17)12-15)25-22(31)13-16(2)28(25)27(19)34/h3-8,10-12,16-26,29-33H,9,13-14H2,1-2H3/b6-3?,7-5+,8-4-,15-12?/t16-,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+/m1/s1.
What are the key properties of (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
(1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one has a molecular weight of 471.59 g/mol, XLogP of 1.24, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one is sourced from PubChem (CID 146684240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).