(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione

C29H35NO5 — CID 170990310

IUPAC(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
SMILESC[C@H]1C[C@H]2[C@@H]3C=C[C@H]4[C@@H]5C(=O)[C@]6(C[C@H]4O)C[C@](O)(Cc4ccc(cc4)O[C@H]([C@@H]35)[C@@H]2[C@@H](C)C1)NC6=O
InChIInChI=1S/C29H35NO5/c1-14-9-15(2)22-20(10-14)18-7-8-19-21(31)12-28-13-29(34,30-27(28)33)11-16-3-5-17(6-4-16)35-25(22)23(18)24(19)26(28)32/h3-8,14-15,18-25,31,34H,9-13H2,1-2H3,(H,30,33)/t14-,15+,18+,19-,20+,21-,22-,23+,24+,25+,28+,29-/m1/s1
InChIKeyLRYAMUIPQBLDBG-QHHMGBMXSA-N
MW477.60 g/mol
LogP2.87
Rot. Bonds

About (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione

(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione (PubChem CID 170990310) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione.

Molecular Properties

Compound Name(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
PubChem CID170990310
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
SMILESC[C@H]1C[C@H]2[C@@H]3C=C[C@H]4[C@@H]5C(=O)[C@]6(C[C@H]4O)C[C@](O)(Cc4ccc(cc4)O[C@H]([C@@H]35)[C@@H]2[C@@H](C)C1)NC6=O
InChIInChI=1S/C29H35NO5/c1-14-9-15(2)22-20(10-14)18-7-8-19-21(31)12-28-13-29(34,30-27(28)33)11-16-3-5-17(6-4-16)35-25(22)23(18)24(19)26(28)32/h3-8,14-15,18-25,31,34H,9-13H2,1-2H3,(H,30,33)/t14-,15+,18+,19-,20+,21-,22-,23+,24+,25+,28+,29-/m1/s1
InChIKeyLRYAMUIPQBLDBG-QHHMGBMXSA-N
XLogP2.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione with MolForge

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Related Compounds

(3S,4R,5S,7R,9S,10S,13R,14S,16S,19S,27S)-13-ethenyl-19-hydroxy-5,7-dimethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-dione
CID 170990314
(1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
CID 162670187
(3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
CID 11518279
(1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione
CID 155529843
(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
CID 139590335
(3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione
CID 51006809
6,43-bis(ethenyl)-26-hydroxy-8,10,12,14,35,37,39,41-octamethyl-17,24,32-trioxa-47,51-diazatridecacyclo[24.19.2.23,23.218,21.228,31.15,9.133,40.01,25.02,23.010,15.034,39.016,55.044,48]pentapentaconta-7,18(54),19,21(53),28(50),29,31(49),41-octaene-4,45,46,52-tetrone
CID 152771963
(1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform
CID 139189393
(3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one
CID 155120151
(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione
CID 134458461
13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile
CID 165060953
(4S,9R,11R)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 10130335

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione?
The IUPAC name of (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione (CID 170990310) is (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione.
What is the SMILES notation for (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione?
The canonical SMILES for (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione is C[C@H]1C[C@H]2[C@@H]3C=C[C@H]4[C@@H]5C(=O)[C@]6(C[C@H]4O)C[C@](O)(Cc4ccc(cc4)O[C@H]([C@@H]35)[C@@H]2[C@@H](C)C1)NC6=O.
What is the InChIKey of (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione?
The InChIKey is LRYAMUIPQBLDBG-QHHMGBMXSA-N. The full InChI is InChI=1S/C29H35NO5/c1-14-9-15(2)22-20(10-14)18-7-8-19-21(31)12-28-13-29(34,30-27(28)33)11-16-3-5-17(6-4-16)35-25(22)23(18)24(19)26(28)32/h3-8,14-15,18-25,31,34H,9-13H2,1-2H3,(H,30,33)/t14-,15+,18+,19-,20+,21-,22-,23+,24+,25+,28+,29-/m1/s1.
What are the key properties of (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione?
(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione has a molecular weight of 477.60 g/mol, XLogP of 2.87, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-10,12-dimethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione is sourced from PubChem (CID 170990310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).