(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

C29H30N2O4 — CID 59930070

IUPAC(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
SMILESCOc1ccc2c3c1OC1c4nc5ccccc5c(OC)c4CC4(O)[C@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C29H30N2O4/c1-33-21-10-9-17-13-22-29(32)14-19-24(30-20-6-4-3-5-18(20)25(19)34-2)27-28(29,23(17)26(21)35-27)11-12-31(22)15-16-7-8-16/h3-6,9-10,16,22,27,32H,7-8,11-15H2,1-2H3/t22-,27?,28-,29?/m0/s1
InChIKeyRUNZLWULFSRWRC-OEWSUKPJSA-N
MW470.57 g/mol
LogP3.95
Rot. Bonds4

About (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

(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 (PubChem CID 59930070) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59930070
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(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
SMILESCOc1ccc2c3c1OC1c4nc5ccccc5c(OC)c4CC4(O)[C@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C29H30N2O4/c1-33-21-10-9-17-13-22-29(32)14-19-24(30-20-6-4-3-5-18(20)25(19)34-2)27-28(29,23(17)26(21)35-27)11-12-31(22)15-16-7-8-16/h3-6,9-10,16,22,27,32H,7-8,11-15H2,1-2H3/t22-,27?,28-,29?/m0/s1
InChIKeyRUNZLWULFSRWRC-OEWSUKPJSA-N
XLogP3.95
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,22S)-23-(cyclopropylmethyl)-2,17-dihydroxy-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)-octaene-5-carboxylic acid
CID 59930024
(1S,22S)-17-methoxy-23-methyl-5-(methylamino)-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 59930029
(1S,22R)-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;ethane
CID 91381136
(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,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,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
1-[(1S,22R)-5-amino-2-hydroxy-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-23-yl]ethanone
CID 91266347
N-[(1S)-2-hydroxy-17-methoxy-23-methyl-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-5-yl]acetamide
CID 136660945
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1OC1c4nc5ccccc5c(OC)c4CC4(O)[C@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is RUNZLWULFSRWRC-OEWSUKPJSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-33-21-10-9-17-13-22-29(32)14-19-24(30-20-6-4-3-5-18(20)25(19)34-2)27-28(29,23(17)26(21)35-27)11-12-31(22)15-16-7-8-16/h3-6,9-10,16,22,27,32H,7-8,11-15H2,1-2H3/t22-,27?,28-,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.57 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59930070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).