(1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione

C27H31NO5 — CID 155562460

IUPAC(1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione
SMILESC/C=C/[C@@H]1[C@@H]2C[C@@H](C)CC[C@@H]2[C@](C)(O)[C@@H]2Oc3c(-c4ccc(O)cc4)c[nH]c(=O)c3C(=O)[C@@H]12
InChIInChI=1S/C27H31NO5/c1-4-5-17-18-12-14(2)6-11-20(18)27(3,32)25-21(17)23(30)22-24(33-25)19(13-28-26(22)31)15-7-9-16(29)10-8-15/h4-5,7-10,13-14,17-18,20-21,25,29,32H,6,11-12H2,1-3H3,(H,28,31)/b5-4+/t14-,17+,18-,20-,21+,25+,27-/m0/s1
InChIKeyPNTWBWUDGNXMNE-AICLBHKFSA-N
MW449.55 g/mol
LogP4.32
Rot. Bonds2

About (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione

(1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione (PubChem CID 155562460) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione.

Molecular Properties

Compound Name(1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione
PubChem CID155562460
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione
SMILESC/C=C/[C@@H]1[C@@H]2C[C@@H](C)CC[C@@H]2[C@](C)(O)[C@@H]2Oc3c(-c4ccc(O)cc4)c[nH]c(=O)c3C(=O)[C@@H]12
InChIInChI=1S/C27H31NO5/c1-4-5-17-18-12-14(2)6-11-20(18)27(3,32)25-21(17)23(30)22-24(33-25)19(13-28-26(22)31)15-7-9-16(29)10-8-15/h4-5,7-10,13-14,17-18,20-21,25,29,32H,6,11-12H2,1-3H3,(H,28,31)/b5-4+/t14-,17+,18-,20-,21+,25+,27-/m0/s1
InChIKeyPNTWBWUDGNXMNE-AICLBHKFSA-N
XLogP4.32
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione?
The IUPAC name of (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione (CID 155562460) is (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione.
What is the SMILES notation for (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione?
The canonical SMILES for (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione is C/C=C/[C@@H]1[C@@H]2C[C@@H](C)CC[C@@H]2[C@](C)(O)[C@@H]2Oc3c(-c4ccc(O)cc4)c[nH]c(=O)c3C(=O)[C@@H]12.
What is the InChIKey of (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione?
The InChIKey is PNTWBWUDGNXMNE-AICLBHKFSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-5-17-18-12-14(2)6-11-20(18)27(3,32)25-21(17)23(30)22-24(33-25)19(13-28-26(22)31)15-7-9-16(29)10-8-15/h4-5,7-10,13-14,17-18,20-21,25,29,32H,6,11-12H2,1-3H3,(H,28,31)/b5-4+/t14-,17+,18-,20-,21+,25+,27-/m0/s1.
What are the key properties of (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione?
(1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione has a molecular weight of 449.55 g/mol, XLogP of 4.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione is sourced from PubChem (CID 155562460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).