(1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

C30H37NO5 — CID 86753791

IUPAC(1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]23Oc2c(c(OCc4ccccc4)cc4c2C(O)NC4=O)C[C@]13C
InChIInChI=1S/C30H37NO5/c1-17-10-11-22-28(2,3)23(32)12-13-30(22)29(17,4)15-20-21(35-16-18-8-6-5-7-9-18)14-19-24(25(20)36-30)27(34)31-26(19)33/h5-9,14,17,22-23,27,32,34H,10-13,15-16H2,1-4H3,(H,31,33)/t17-,22-,23-,27?,29+,30-/m0/s1
InChIKeyZVHGGAMTCSQQLH-DTXXIJLNSA-N
MW491.63 g/mol
LogP4.91
Rot. Bonds3

About (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

(1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (PubChem CID 86753791) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.

Molecular Properties

Compound Name(1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
PubChem CID86753791
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]23Oc2c(c(OCc4ccccc4)cc4c2C(O)NC4=O)C[C@]13C
InChIInChI=1S/C30H37NO5/c1-17-10-11-22-28(2,3)23(32)12-13-30(22)29(17,4)15-20-21(35-16-18-8-6-5-7-9-18)14-19-24(25(20)36-30)27(34)31-26(19)33/h5-9,14,17,22-23,27,32,34H,10-13,15-16H2,1-4H3,(H,31,33)/t17-,22-,23-,27?,29+,30-/m0/s1
InChIKeyZVHGGAMTCSQQLH-DTXXIJLNSA-N
XLogP4.91
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one with MolForge

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Related Compounds

(1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol
CID 86753797
(1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione
CID 154194980
tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate
CID 86753819
2-[(3S,4aR,7S,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-phenylpropanoic acid
CID 156583090
(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 23955789
N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide
CID 154201202
(3S,4aR,7S,8S,8aR)-7'-[(3S,4aR,7S,8S,8'R,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
CID 163026050
4-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951
(1S,13R,14S,17S,19R,20R)-20-amino-19-bromo-13,14,18,18-tetramethyl-9-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
CID 70287998
(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide
CID 70286629
(2R,4aS,5S,6R,8aR)-6'-amino-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[2,3-e]isoindole]-2,4'-diol
CID 124859333
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070

Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The IUPAC name of (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (CID 86753791) is (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.
What is the SMILES notation for (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The canonical SMILES for (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]23Oc2c(c(OCc4ccccc4)cc4c2C(O)NC4=O)C[C@]13C.
What is the InChIKey of (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The InChIKey is ZVHGGAMTCSQQLH-DTXXIJLNSA-N. The full InChI is InChI=1S/C30H37NO5/c1-17-10-11-22-28(2,3)23(32)12-13-30(22)29(17,4)15-20-21(35-16-18-8-6-5-7-9-18)14-19-24(25(20)36-30)27(34)31-26(19)33/h5-9,14,17,22-23,27,32,34H,10-13,15-16H2,1-4H3,(H,31,33)/t17-,22-,23-,27?,29+,30-/m0/s1.
What are the key properties of (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
(1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one has a molecular weight of 491.63 g/mol, XLogP of 4.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S,19S)-5,19-dihydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is sourced from PubChem (CID 86753791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).