(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol

C21H25NO4 — CID 44565774

IUPAC(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol
SMILESOc1ccc2c3c1O[C@H]1[C@]4(O)CC[C@@]5(OC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C21H25NO4/c23-14-4-3-13-9-15-21-6-5-19(24,11-25-21)18-20(21,16(13)17(14)26-18)7-8-22(15)10-12-1-2-12/h3-4,12,15,18,23-24H,1-2,5-11H2/t15-,18+,19+,20+,21-/m1/s1
InChIKeyNOOSMRUESWMKBO-OWYHGVQQSA-N
MW355.43 g/mol
LogP1.73
Rot. Bonds2

About (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol

(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol (PubChem CID 44565774) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol.

Molecular Properties

Compound Name(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol
PubChem CID44565774
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol
SMILESOc1ccc2c3c1O[C@H]1[C@]4(O)CC[C@@]5(OC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C21H25NO4/c23-14-4-3-13-9-15-21-6-5-19(24,11-25-21)18-20(21,16(13)17(14)26-18)7-8-22(15)10-12-1-2-12/h3-4,12,15,18,23-24H,1-2,5-11H2/t15-,18+,19+,20+,21-/m1/s1
InChIKeyNOOSMRUESWMKBO-OWYHGVQQSA-N
XLogP1.73
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol with MolForge

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Related Compounds

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CID 46877685
3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a,9'-diol
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(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
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
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(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,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(4R,4aS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
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(7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 122630016
(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
(4R,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69090974
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;iodomethane
CID 25256052

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol?
The IUPAC name of (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol (CID 44565774) is (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol.
What is the SMILES notation for (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol?
The canonical SMILES for (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol is Oc1ccc2c3c1O[C@H]1[C@]4(O)CC[C@@]5(OC4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol?
The InChIKey is NOOSMRUESWMKBO-OWYHGVQQSA-N. The full InChI is InChI=1S/C21H25NO4/c23-14-4-3-13-9-15-21-6-5-19(24,11-25-21)18-20(21,16(13)17(14)26-18)7-8-22(15)10-12-1-2-12/h3-4,12,15,18,23-24H,1-2,5-11H2/t15-,18+,19+,20+,21-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol?
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol has a molecular weight of 355.43 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol is sourced from PubChem (CID 44565774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).