(1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol

C31H34N2O3 — CID 147673239

IUPAC(1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol
SMILESCOc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIInChI=1S/C31H34N2O3/c1-35-23-11-10-20-15-24-31(34)16-22-21-9-3-7-19-8-4-13-33(26(19)21)27(22)29-30(31,25(20)28(23)36-29)12-14-32(24)17-18-5-2-6-18/h3,7,9-11,18,24,29,34H,2,4-6,8,12-17H2,1H3/t24-,29+,30+,31-/m1/s1
InChIKeyGNQQKYFBDJBCIK-CTZUUEIXSA-N
MW482.62 g/mol
LogP4.69
Rot. Bonds3

About (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol

(1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol (PubChem CID 147673239) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol.

Molecular Properties

Compound Name(1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol
PubChem CID147673239
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name(1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol
SMILESCOc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIInChI=1S/C31H34N2O3/c1-35-23-11-10-20-15-24-31(34)16-22-21-9-3-7-19-8-4-13-33(26(19)21)27(22)29-30(31,25(20)28(23)36-29)12-14-32(24)17-18-5-2-6-18/h3,7,9-11,18,24,29,34H,2,4-6,8,12-17H2,1H3/t24-,29+,30+,31-/m1/s1
InChIKeyGNQQKYFBDJBCIK-CTZUUEIXSA-N
XLogP4.69
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol with MolForge

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Related Compounds

(1S,2S,15R,23R)-24-(cyclopropylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol
CID 24949685
(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,22S)-23-(cyclopropylmethyl)-5,17-dimethoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930070
(1S,25R)-26-(cyclopropylmethyl)-20-methoxy-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),6,8,10,12,19,21,23(29)-nonaen-2-ol
CID 54268759
(3R,15R,16S)-14-(cyclopropylmethyl)-4-oxa-1,14-diazanonacyclo[20.6.2.19,15.02,18.03,11.05,10.011,16.019,29.026,30]hentriaconta-2(18),5,7,9,19(29),20,22(30),23,25-nonaene-6,16-diol
CID 130292073
(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-11-methyl-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-triol
CID 10508302
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
(1S,27S)-28-(cyclopropylmethyl)-22-methoxy-20-oxa-17,28-diazanonacyclo[19.9.1.18,11.01,19.02,27.04,18.06,16.025,31.015,32]dotriaconta-4(18),5,7,11(32),12,14,16,21,23,25(31)-decaen-2-ol
CID 59930089
(1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-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)-heptaen-2-ol;methanesulfonic acid
CID 42608526
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
(1S,2S,14R,22R)-23-(cyclopropylmethyl)-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 163863722

Frequently Asked Questions

What is the IUPAC name of (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol?
The IUPAC name of (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol (CID 147673239) is (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol.
What is the SMILES notation for (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol?
The canonical SMILES for (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol is COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.
What is the InChIKey of (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol?
The InChIKey is GNQQKYFBDJBCIK-CTZUUEIXSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-35-23-11-10-20-15-24-31(34)16-22-21-9-3-7-19-8-4-13-33(26(19)21)27(22)29-30(31,25(20)28(23)36-29)12-14-32(24)17-18-5-2-6-18/h3,7,9-11,18,24,29,34H,2,4-6,8,12-17H2,1H3/t24-,29+,30+,31-/m1/s1.
What are the key properties of (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol?
(1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol has a molecular weight of 482.62 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,15R,23R)-24-(cyclobutylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol is sourced from PubChem (CID 147673239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).