(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol

C29H31N3O — CID 90207051

IUPAC(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
SMILESC#C[C@]1(O)CC[C@H]2C3CCC4=Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H31N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,15,17,20-22,33H,9-14,16H2,2-3H3/t20?,21?,22-,27-,28-,29-/m0/s1
InChIKeyYBCYJDNOPAFFOW-ATIMXBAUSA-N
MW437.59 g/mol
LogP5.43
Rot. Bonds

About (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol

(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol (PubChem CID 90207051) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol.

Molecular Properties

Compound Name(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
PubChem CID90207051
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
SMILESC#C[C@]1(O)CC[C@H]2C3CCC4=Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H31N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,15,17,20-22,33H,9-14,16H2,2-3H3/t20?,21?,22-,27-,28-,29-/m0/s1
InChIKeyYBCYJDNOPAFFOW-ATIMXBAUSA-N
XLogP5.43
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol?
The IUPAC name of (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol (CID 90207051) is (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol.
What is the SMILES notation for (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol?
The canonical SMILES for (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol is C#C[C@]1(O)CC[C@H]2C3CCC4=Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol?
The InChIKey is YBCYJDNOPAFFOW-ATIMXBAUSA-N. The full InChI is InChI=1S/C29H31N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,15,17,20-22,33H,9-14,16H2,2-3H3/t20?,21?,22-,27-,28-,29-/m0/s1.
What are the key properties of (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol?
(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol has a molecular weight of 437.59 g/mol, XLogP of 5.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol is sourced from PubChem (CID 90207051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).