(1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol

C23H27N3O4S — CID 10623031

IUPAC(1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol
SMILESCOc1cc(OC)c2c3c1C[C@H]1N(CC4CC4)CC[C@@]34[C@@H](O2)c2sc(N)nc2C[C@@]14O
InChIInChI=1S/C23H27N3O4S/c1-28-14-8-15(29-2)18-17-12(14)7-16-23(27)9-13-19(31-21(24)25-13)20(30-18)22(17,23)5-6-26(16)10-11-3-4-11/h8,11,16,20,27H,3-7,9-10H2,1-2H3,(H2,24,25)/t16-,20+,22+,23-/m1/s1
InChIKeyPICCDBSIMLBZNV-LNKMKMDRSA-N
MW441.55 g/mol
LogP2.44
Rot. Bonds4

About (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol

(1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol (PubChem CID 10623031) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol.

Molecular Properties

Compound Name(1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol
PubChem CID10623031
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol
SMILESCOc1cc(OC)c2c3c1C[C@H]1N(CC4CC4)CC[C@@]34[C@@H](O2)c2sc(N)nc2C[C@@]14O
InChIInChI=1S/C23H27N3O4S/c1-28-14-8-15(29-2)18-17-12(14)7-16-23(27)9-13-19(31-21(24)25-13)20(30-18)22(17,23)5-6-26(16)10-11-3-4-11/h8,11,16,20,27H,3-7,9-10H2,1-2H3,(H2,24,25)/t16-,20+,22+,23-/m1/s1
InChIKeyPICCDBSIMLBZNV-LNKMKMDRSA-N
XLogP2.44
TPSA90.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol with MolForge

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Related Compounds

(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol
CID 15967924
(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,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,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
(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,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
(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,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,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,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
CID 90804697
7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 3082559
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol?
The IUPAC name of (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol (CID 10623031) is (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol.
What is the SMILES notation for (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol?
The canonical SMILES for (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol is COc1cc(OC)c2c3c1C[C@H]1N(CC4CC4)CC[C@@]34[C@@H](O2)c2sc(N)nc2C[C@@]14O.
What is the InChIKey of (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol?
The InChIKey is PICCDBSIMLBZNV-LNKMKMDRSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-28-14-8-15(29-2)18-17-12(14)7-16-23(27)9-13-19(31-21(24)25-13)20(30-18)22(17,23)5-6-26(16)10-11-3-4-11/h8,11,16,20,27H,3-7,9-10H2,1-2H3,(H2,24,25)/t16-,20+,22+,23-/m1/s1.
What are the key properties of (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol?
(1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol has a molecular weight of 441.55 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol is sourced from PubChem (CID 10623031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).