(1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one

C29H41NO6 — CID 162369618

IUPAC(1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
SMILESCC1=C\[C@@]2(C)[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@H](C)[C@@H](O)[C@H](O)[C@@H](O)C[C@@H](O)/C=C\C=C\1
InChIInChI=1S/C29H41NO6/c1-16-7-5-6-8-20(31)14-23(33)27(35)26(34)17(2)9-10-19-11-12-21-24(29(19,4)15-16)25-22(32)13-18(3)30(25)28(21)36/h5-12,15,17-27,31-35H,13-14H2,1-4H3/b7-5+,8-6-,10-9+,16-15+/t17-,18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,29+/m0/s1
InChIKeyQNMVPLAOMNKLPD-KQAKJYIVSA-N
MW499.65 g/mol
LogP1.87
Rot. Bonds

About (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one

(1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one (PubChem CID 162369618) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one.

Molecular Properties

Compound Name(1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
PubChem CID162369618
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name(1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
SMILESCC1=C\[C@@]2(C)[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@H](C)[C@@H](O)[C@H](O)[C@@H](O)C[C@@H](O)/C=C\C=C\1
InChIInChI=1S/C29H41NO6/c1-16-7-5-6-8-20(31)14-23(33)27(35)26(34)17(2)9-10-19-11-12-21-24(29(19,4)15-16)25-22(32)13-18(3)30(25)28(21)36/h5-12,15,17-27,31-35H,13-14H2,1-4H3/b7-5+,8-6-,10-9+,16-15+/t17-,18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,29+/m0/s1
InChIKeyQNMVPLAOMNKLPD-KQAKJYIVSA-N
XLogP1.87
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-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 (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The IUPAC name of (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one (CID 162369618) is (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one.
What is the SMILES notation for (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The canonical SMILES for (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one is CC1=C\[C@@]2(C)[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@H](C)[C@@H](O)[C@H](O)[C@@H](O)C[C@@H](O)/C=C\C=C\1.
What is the InChIKey of (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The InChIKey is QNMVPLAOMNKLPD-KQAKJYIVSA-N. The full InChI is InChI=1S/C29H41NO6/c1-16-7-5-6-8-20(31)14-23(33)27(35)26(34)17(2)9-10-19-11-12-21-24(29(19,4)15-16)25-22(32)13-18(3)30(25)28(21)36/h5-12,15,17-27,31-35H,13-14H2,1-4H3/b7-5+,8-6-,10-9+,16-15+/t17-,18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,29+/m0/s1.
What are the key properties of (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
(1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one has a molecular weight of 499.65 g/mol, XLogP of 1.87, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4S,5R,6R,7S,9R,10Z,12E,14E,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one is sourced from PubChem (CID 162369618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).