(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol

C28H35NO3 — CID 122664476

IUPAC(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
SMILESCc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC(OCc1ccccc1)C(O)C3
InChIInChI=1S/C28H35NO3/c1-19-7-10-22-14-26-28(31)16-25(32-18-21-5-3-2-4-6-21)24(30)15-27(28,23(22)13-19)11-12-29(26)17-20-8-9-20/h2-7,10,13,20,24-26,30-31H,8-9,11-12,14-18H2,1H3/t24?,25?,26-,27-,28-/m1/s1
InChIKeyLYMVRCMLJFXGQA-KTWGYSIQSA-N
MW433.59 g/mol
LogP3.74
Rot. Bonds5

About (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol

(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol (PubChem CID 122664476) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol.

Molecular Properties

Compound Name(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
PubChem CID122664476
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
SMILESCc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC(OCc1ccccc1)C(O)C3
InChIInChI=1S/C28H35NO3/c1-19-7-10-22-14-26-28(31)16-25(32-18-21-5-3-2-4-6-21)24(30)15-27(28,23(22)13-19)11-12-29(26)17-20-8-9-20/h2-7,10,13,20,24-26,30-31H,8-9,11-12,14-18H2,1H3/t24?,25?,26-,27-,28-/m1/s1
InChIKeyLYMVRCMLJFXGQA-KTWGYSIQSA-N
XLogP3.74
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol with MolForge

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Related Compounds

(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(2-phenylmethoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90264876
N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 159968567
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 126492881
(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol
CID 118203357
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
CID 162324639
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300
17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123867065
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol?
The IUPAC name of (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol (CID 122664476) is (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol.
What is the SMILES notation for (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol?
The canonical SMILES for (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol is Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC(OCc1ccccc1)C(O)C3.
What is the InChIKey of (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol?
The InChIKey is LYMVRCMLJFXGQA-KTWGYSIQSA-N. The full InChI is InChI=1S/C28H35NO3/c1-19-7-10-22-14-26-28(31)16-25(32-18-21-5-3-2-4-6-21)24(30)15-27(28,23(22)13-19)11-12-29(26)17-20-8-9-20/h2-7,10,13,20,24-26,30-31H,8-9,11-12,14-18H2,1H3/t24?,25?,26-,27-,28-/m1/s1.
What are the key properties of (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol?
(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol has a molecular weight of 433.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol is sourced from PubChem (CID 122664476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).