(10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

C27H39N3O3 — CID 14779552

IUPAC(10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESC=C[C@@](C)(CCC(O)C(=C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C27H39N3O3/c1-8-27(6,12-11-22(32)16(2)3)20-9-10-21-23-18(14-28-24(20)23)13-19(15-31)29-26(33)25(17(4)5)30(21)7/h8-10,14,17,19,22,25,28,31-32H,1-2,11-13,15H2,3-7H3,(H,29,33)/t19-,22?,25-,27-/m0/s1
InChIKeyRLQWNZUFDRUTMZ-LERHOHMLSA-N
MW453.63 g/mol
LogP3.82
Rot. Bonds8

About (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

(10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (PubChem CID 14779552) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.

Molecular Properties

Compound Name(10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
PubChem CID14779552
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name(10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESC=C[C@@](C)(CCC(O)C(=C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C27H39N3O3/c1-8-27(6,12-11-22(32)16(2)3)20-9-10-21-23-18(14-28-24(20)23)13-19(15-31)29-26(33)25(17(4)5)30(21)7/h8-10,14,17,19,22,25,28,31-32H,1-2,11-13,15H2,3-7H3,(H,29,33)/t19-,22?,25-,27-/m0/s1
InChIKeyRLQWNZUFDRUTMZ-LERHOHMLSA-N
XLogP3.82
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The IUPAC name of (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (CID 14779552) is (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.
What is the SMILES notation for (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The canonical SMILES for (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is C=C[C@@](C)(CCC(O)C(=C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The InChIKey is RLQWNZUFDRUTMZ-LERHOHMLSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-8-27(6,12-11-22(32)16(2)3)20-9-10-21-23-18(14-28-24(20)23)13-19(15-31)29-26(33)25(17(4)5)30(21)7/h8-10,14,17,19,22,25,28,31-32H,1-2,11-13,15H2,3-7H3,(H,29,33)/t19-,22?,25-,27-/m0/s1.
What are the key properties of (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
(10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one has a molecular weight of 453.63 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is sourced from PubChem (CID 14779552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).