(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol

C27H28N2O2 — CID 6331696

IUPAC(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
SMILESCc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H28N2O2/c1-15-6-9-17-12-21-27(30)13-19-18-4-2-3-5-20(18)28-23(19)25-26(27,22(17)24(15)31-25)10-11-29(21)14-16-7-8-16/h2-6,9,16,21,25,28,30H,7-8,10-14H2,1H3/t21-,25-,26+,27-/m1/s1
InChIKeyHNCUVZVXDCZORK-ORZNUPDKSA-N
MW412.53 g/mol
LogP4.18
Rot. Bonds2

About (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol

(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol (PubChem CID 6331696) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol.

Molecular Properties

Compound Name(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
PubChem CID6331696
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
SMILESCc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H28N2O2/c1-15-6-9-17-12-21-27(30)13-19-18-4-2-3-5-20(18)28-23(19)25-26(27,22(17)24(15)31-25)10-11-29(21)14-16-7-8-16/h2-6,9,16,21,25,28,30H,7-8,10-14H2,1H3/t21-,25-,26+,27-/m1/s1
InChIKeyHNCUVZVXDCZORK-ORZNUPDKSA-N
XLogP4.18
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The IUPAC name of (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol (CID 6331696) is (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol.
What is the SMILES notation for (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The canonical SMILES for (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol is Cc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The InChIKey is HNCUVZVXDCZORK-ORZNUPDKSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-15-6-9-17-12-21-27(30)13-19-18-4-2-3-5-20(18)28-23(19)25-26(27,22(17)24(15)31-25)10-11-29(21)14-16-7-8-16/h2-6,9,16,21,25,28,30H,7-8,10-14H2,1H3/t21-,25-,26+,27-/m1/s1.
What are the key properties of (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol has a molecular weight of 412.53 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol is sourced from PubChem (CID 6331696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).