(1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol

C32H45NO4 — CID 71625865

IUPAC(1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4[C@@H](O)CC4CCCCC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C32H45NO4/c1-35-25-11-10-22-17-26-30-12-13-32(36-2,23(18-30)24(34)16-20-6-4-3-5-7-20)29-31(30,27(22)28(25)37-29)14-15-33(26)19-21-8-9-21/h10-11,20-21,23-24,26,29,34H,3-9,12-19H2,1-2H3/t23-,24+,26-,29-,30-,31+,32-/m1/s1
InChIKeyFRLCCMFFWPKAHG-HFNBOTBWSA-N
MW507.72 g/mol
LogP5.25
Rot. Bonds7

About (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol

(1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol (PubChem CID 71625865) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol
PubChem CID71625865
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name(1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4[C@@H](O)CC4CCCCC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C32H45NO4/c1-35-25-11-10-22-17-26-30-12-13-32(36-2,23(18-30)24(34)16-20-6-4-3-5-7-20)29-31(30,27(22)28(25)37-29)14-15-33(26)19-21-8-9-21/h10-11,20-21,23-24,26,29,34H,3-9,12-19H2,1-2H3/t23-,24+,26-,29-,30-,31+,32-/m1/s1
InChIKeyFRLCCMFFWPKAHG-HFNBOTBWSA-N
XLogP5.25
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol with MolForge

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Related Compounds

[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethanol
CID 90208386
(1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71625028
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-3-methylbutyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71737865
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxy]propane-1,2-diol
CID 56947712
1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone
CID 155540770
(1S,2S,6R,14R,15R,16R)-16-[(2R)-1-cyclopentyl-2-hydroxypropan-2-yl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71624552
N-benzyl-1-[(1S,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 118197998
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922
(2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 166912555
(6R,14R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 56947573
(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 150484390

Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol?
The IUPAC name of (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol (CID 71625865) is (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol.
What is the SMILES notation for (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol?
The canonical SMILES for (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4[C@@H](O)CC4CCCCC4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol?
The InChIKey is FRLCCMFFWPKAHG-HFNBOTBWSA-N. The full InChI is InChI=1S/C32H45NO4/c1-35-25-11-10-22-17-26-30-12-13-32(36-2,23(18-30)24(34)16-20-6-4-3-5-7-20)29-31(30,27(22)28(25)37-29)14-15-33(26)19-21-8-9-21/h10-11,20-21,23-24,26,29,34H,3-9,12-19H2,1-2H3/t23-,24+,26-,29-,30-,31+,32-/m1/s1.
What are the key properties of (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol?
(1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol has a molecular weight of 507.72 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclohexyl-1-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanol is sourced from PubChem (CID 71625865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).