(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol

C30H45NO4 — CID 155439287

IUPAC(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
SMILESCC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)[C@@H](OC)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C30H45NO4/c1-8-29-16-20(28(5,32)27(2,3)4)24(34-7)26-30(29)13-14-31(17-18-9-10-18)22(29)15-19-11-12-21(33-6)25(35-26)23(19)30/h11-12,18,20,22,24,26,32H,8-10,13-17H2,1-7H3/t20-,22+,24+,26-,28-,29+,30-/m0/s1
InChIKeyWMJRNUPHXADMPP-NCIDHERXSA-N
MW483.69 g/mol
LogP4.96
Rot. Bonds6

About (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol

(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol (PubChem CID 155439287) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
PubChem CID155439287
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
SMILESCC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)[C@@H](OC)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C30H45NO4/c1-8-29-16-20(28(5,32)27(2,3)4)24(34-7)26-30(29)13-14-31(17-18-9-10-18)22(29)15-19-11-12-21(33-6)25(35-26)23(19)30/h11-12,18,20,22,24,26,32H,8-10,13-17H2,1-7H3/t20-,22+,24+,26-,28-,29+,30-/m0/s1
InChIKeyWMJRNUPHXADMPP-NCIDHERXSA-N
XLogP4.96
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol with MolForge

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Related Compounds

(2S)-2-[(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672894
(2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672902
(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a-propyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 129151198
1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one
CID 91301268
(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
(1S,2S,6R,14R,16R,17S)-5-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,14.012,21]henicosa-8(21),9,11-triene-11-carboxamide
CID 168763264
(2S)-2-[(1R,2S,6R,14R,15S,20R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.3.2.12,8.01,6.02,14.012,21]henicosa-8(21),9,11,17-tetraen-20-yl]-3,3-dimethylbutan-2-ol
CID 166880769
(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
(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
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 70357651
(2R)-2-[(1S,2S,6R,14R,15R)-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;(2R)-2-[(1S,2S,6R,14R,15R)-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;methane
CID 161207515
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol (CID 155439287) is (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol is CC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)[C@@H](OC)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is WMJRNUPHXADMPP-NCIDHERXSA-N. The full InChI is InChI=1S/C30H45NO4/c1-8-29-16-20(28(5,32)27(2,3)4)24(34-7)26-30(29)13-14-31(17-18-9-10-18)22(29)15-19-11-12-21(33-6)25(35-26)23(19)30/h11-12,18,20,22,24,26,32H,8-10,13-17H2,1-7H3/t20-,22+,24+,26-,28-,29+,30-/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?
(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 483.69 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 155439287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).