(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol

C28H34N2O3 — CID 15973912

IUPAC(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol
SMILESCCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@@H](C5)[C@]4(O)C3)CCCC2
InChIInChI=1S/C28H34N2O3/c1-2-30-20-6-4-3-5-18(20)19-14-28(32)22-13-17-9-10-21(31)25-23(17)27(28,26(33-25)24(19)30)11-12-29(22)15-16-7-8-16/h9-10,16,22,26,31-32H,2-8,11-15H2,1H3/t22-,26-,27-,28+/m0/s1
InChIKeyKMIKXCSNMIPVHA-HQVUIPKPSA-N
MW446.59 g/mol
LogP3.79
Rot. Bonds3

About (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol

(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol (PubChem CID 15973912) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol.

Molecular Properties

Compound Name(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol
PubChem CID15973912
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol
SMILESCCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@@H](C5)[C@]4(O)C3)CCCC2
InChIInChI=1S/C28H34N2O3/c1-2-30-20-6-4-3-5-18(20)19-14-28(32)22-13-17-9-10-21(31)25-23(17)27(28,26(33-25)24(19)30)11-12-29(22)15-16-7-8-16/h9-10,16,22,26,31-32H,2-8,11-15H2,1H3/t22-,26-,27-,28+/m0/s1
InChIKeyKMIKXCSNMIPVHA-HQVUIPKPSA-N
XLogP3.79
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol with MolForge

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Related Compounds

(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate
CID 101265675
(1S,2S,17R,25S)-26-(cyclopropylmethyl)-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaene-2,20-diol
CID 12071552
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(1R,2S,13R,21R)-11-benzyl-22-(cyclopropylmethyl)-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)-heptaene-2,16-diol
CID 156599075
(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaoctacyclo[14.9.1.15,9.01,14.02,22.04,13.020,26.012,27]heptacosa-4(13),5,7,9(27),16,18,20(26)-heptaene-2,17-diol
CID 24949532
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-16-methoxy-9-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 42608514
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)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)-heptaene-2,16-diol
CID 11261114
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;ethanol
CID 67092181
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol?
The IUPAC name of (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol (CID 15973912) is (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol.
What is the SMILES notation for (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol?
The canonical SMILES for (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol is CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@@H](C5)[C@]4(O)C3)CCCC2.
What is the InChIKey of (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol?
The InChIKey is KMIKXCSNMIPVHA-HQVUIPKPSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-2-30-20-6-4-3-5-18(20)19-14-28(32)22-13-17-9-10-21(31)25-23(17)27(28,26(33-25)24(19)30)11-12-29(22)15-16-7-8-16/h9-10,16,22,26,31-32H,2-8,11-15H2,1H3/t22-,26-,27-,28+/m0/s1.
What are the key properties of (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol?
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol has a molecular weight of 446.59 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),15,17,19(25)-pentaene-2,16-diol is sourced from PubChem (CID 15973912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).